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<li><a class="reference internal" href="#">pymatgen.io.jdftx package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.generic_tags">pymatgen.io.jdftx.generic_tags module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.eq_atol"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.eq_atol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.eq_rtol"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.eq_rtol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.get_invalid_value_error_str"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.get_invalid_value_error_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.lb"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.lb</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.lb_incl"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.lb_incl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.ub"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.ub</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.ub_incl"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.ub_incl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.val_is_within_bounds"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.val_is_within_bounds()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.validate_value_bounds"><code class="docutils literal notranslate"><span class="pre">AbstractNumericTag.validate_value_bounds()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag"><code class="docutils literal notranslate"><span class="pre">AbstractTag</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.allow_list_representation"><code class="docutils literal notranslate"><span class="pre">AbstractTag.allow_list_representation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.can_repeat"><code class="docutils literal notranslate"><span class="pre">AbstractTag.can_repeat</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.defer_until_struc"><code class="docutils literal notranslate"><span class="pre">AbstractTag.defer_until_struc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.get_dict_representation"><code class="docutils literal notranslate"><span class="pre">AbstractTag.get_dict_representation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.get_list_representation"><code class="docutils literal notranslate"><span class="pre">AbstractTag.get_list_representation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">AbstractTag.get_token_len()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.is_equal_to"><code class="docutils literal notranslate"><span class="pre">AbstractTag.is_equal_to()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.is_tag_container"><code class="docutils literal notranslate"><span class="pre">AbstractTag.is_tag_container</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.multiline_tag"><code class="docutils literal notranslate"><span class="pre">AbstractTag.multiline_tag</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.optional"><code class="docutils literal notranslate"><span class="pre">AbstractTag.optional</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.read"><code class="docutils literal notranslate"><span class="pre">AbstractTag.read()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.validate_value_bounds"><code class="docutils literal notranslate"><span class="pre">AbstractTag.validate_value_bounds()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">AbstractTag.validate_value_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.write"><code class="docutils literal notranslate"><span class="pre">AbstractTag.write()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.write_tagname"><code class="docutils literal notranslate"><span class="pre">AbstractTag.write_tagname</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.write_value"><code class="docutils literal notranslate"><span class="pre">AbstractTag.write_value</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.BoolTag"><code class="docutils literal notranslate"><span class="pre">BoolTag</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.BoolTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">BoolTag.get_token_len()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.BoolTag.raise_value_error"><code class="docutils literal notranslate"><span class="pre">BoolTag.raise_value_error()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.BoolTag.read"><code class="docutils literal notranslate"><span class="pre">BoolTag.read()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.BoolTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">BoolTag.validate_value_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.BoolTag.write"><code class="docutils literal notranslate"><span class="pre">BoolTag.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.BoolTagContainer"><code class="docutils literal notranslate"><span class="pre">BoolTagContainer</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.BoolTagContainer.read"><code class="docutils literal notranslate"><span class="pre">BoolTagContainer.read()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.ClassPrintFormatter"><code class="docutils literal notranslate"><span class="pre">ClassPrintFormatter</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.DumpTagContainer"><code class="docutils literal notranslate"><span class="pre">DumpTagContainer</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.DumpTagContainer.read"><code class="docutils literal notranslate"><span class="pre">DumpTagContainer.read()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.FloatTag"><code class="docutils literal notranslate"><span class="pre">FloatTag</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.FloatTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">FloatTag.get_token_len()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.FloatTag.prec"><code class="docutils literal notranslate"><span class="pre">FloatTag.prec</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.FloatTag.read"><code class="docutils literal notranslate"><span class="pre">FloatTag.read()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.FloatTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">FloatTag.validate_value_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.FloatTag.write"><code class="docutils literal notranslate"><span class="pre">FloatTag.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag.get_token_len()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag.read"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag.read()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag.validate_value_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag.write"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.IntTag"><code class="docutils literal notranslate"><span class="pre">IntTag</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.IntTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">IntTag.get_token_len()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.IntTag.read"><code class="docutils literal notranslate"><span class="pre">IntTag.read()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.IntTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">IntTag.validate_value_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.IntTag.write"><code class="docutils literal notranslate"><span class="pre">IntTag.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag"><code class="docutils literal notranslate"><span class="pre">MultiformatTag</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.format_options"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.format_options</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.get_format_index_for_str_value"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.get_format_index_for_str_value()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.get_token_len()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.raise_invalid_format_option_error"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.raise_invalid_format_option_error()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.read"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.read()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.validate_value_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.write"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.StrTag"><code class="docutils literal notranslate"><span class="pre">StrTag</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.StrTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">StrTag.get_token_len()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.StrTag.options"><code class="docutils literal notranslate"><span class="pre">StrTag.options</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.StrTag.read"><code class="docutils literal notranslate"><span class="pre">StrTag.read()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.StrTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">StrTag.validate_value_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.StrTag.write"><code class="docutils literal notranslate"><span class="pre">StrTag.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer"><code class="docutils literal notranslate"><span class="pre">TagContainer</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.get_dict_representation"><code class="docutils literal notranslate"><span class="pre">TagContainer.get_dict_representation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.get_list_representation"><code class="docutils literal notranslate"><span class="pre">TagContainer.get_list_representation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.get_token_len"><code class="docutils literal notranslate"><span class="pre">TagContainer.get_token_len()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.is_tag_container"><code class="docutils literal notranslate"><span class="pre">TagContainer.is_tag_container</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.linebreak_nth_entry"><code class="docutils literal notranslate"><span class="pre">TagContainer.linebreak_nth_entry</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.read"><code class="docutils literal notranslate"><span class="pre">TagContainer.read()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.subtags"><code class="docutils literal notranslate"><span class="pre">TagContainer.subtags</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.validate_value_bounds"><code class="docutils literal notranslate"><span class="pre">TagContainer.validate_value_bounds()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.validate_value_type"><code class="docutils literal notranslate"><span class="pre">TagContainer.validate_value_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer.write"><code class="docutils literal notranslate"><span class="pre">TagContainer.write()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.inputs">pymatgen.io.jdftx.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.append_tag"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.append_tag()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.as_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.copy"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_file"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_jdftxstructure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_jdftxstructure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_str"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_structure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_dict_representation"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_dict_representation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_differing_tags"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_differing_tags()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_differing_tags_from"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_differing_tags_from()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_filtered_differing_tags"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_filtered_differing_tags()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_list_representation"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_list_representation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_text_list"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_text_list()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.is_comparable_to"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.is_comparable_to()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.path_parent"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.path_parent</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.strip_structure_tags"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.strip_structure_tags()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.structure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.to_jdftxstructure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.to_jdftxstructure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.to_pmg_structure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.to_pmg_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.validate_boundaries"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.validate_boundaries()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.validate_tags"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.validate_tags()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.write_file"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.structure"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.selective_dynamics"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.selective_dynamics</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.sort_structure"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.sort_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.write_cart_coords"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.write_cart_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.velocities"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.velocities</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.constraint_types"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.constraint_types</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.constraint_vectors"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.constraint_vectors</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.hyperplane_group_names"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.hyperplane_group_names</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.as_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.constraint_types</span></code></a></li>
<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.constraint_vectors</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.from_file"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.from_jdftxinfile"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.from_jdftxinfile()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.from_str"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.get_str"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.get_str()</span></code></a></li>
<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.hyperplane_group_names</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.natoms"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.natoms</span></code></a></li>
<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.selective_dynamics</span></code></a></li>
<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.sort_structure</span></code></a></li>
<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.structure</span></code></a></li>
<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.velocities</span></code></a></li>
<li><a class="reference internal" href="#id7"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.write_cart_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.write_file"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.inputs.selective_dynamics_site_prop_to_jdftx_interpretable"><code class="docutils literal notranslate"><span class="pre">selective_dynamics_site_prop_to_jdftx_interpretable()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.jdftxinfile_default_inputs">pymatgen.io.jdftx.jdftxinfile_default_inputs module</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.jdftxinfile_master_format">pymatgen.io.jdftx.jdftxinfile_master_format module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxinfile_master_format.get_dump_tag_container"><code class="docutils literal notranslate"><span class="pre">get_dump_tag_container()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxinfile_master_format.get_tag_object"><code class="docutils literal notranslate"><span class="pre">get_tag_object()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxinfile_master_format.get_tag_object_on_val"><code class="docutils literal notranslate"><span class="pre">get_tag_object_on_val()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.jdftxinfile_ref_options">pymatgen.io.jdftx.jdftxinfile_ref_options module</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.jdftxoutfileslice">pymatgen.io.jdftx.jdftxoutfileslice module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.prefix"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.prefix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jstrucs"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jstrucs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_fluid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_fluid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_electronic"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_electronic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_ionic"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_ionic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.xc_func"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.xc_func</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_initial"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice_initial</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_final"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice_final</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.a"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.b"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.c"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fftgrid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.fftgrid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.geom_opt</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.geom_opt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.efermi"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.egap"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.egap</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.emin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emax"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.emax</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.homo</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lumo</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo_filling"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.homo_filling</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo_filling"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lumo_filling</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_metal"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.etype"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.etype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.broadening_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.broadening</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.kgrid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.kgrid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.truncation_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_radius"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.truncation_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pwcut"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.pwcut</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.rhocut"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.rhocut</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pp_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.pp_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.total_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.semicore_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.valence_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.total_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.semicore_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.valence_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nbands"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nbands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_elements</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements_int"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_elements_int</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_types"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_types</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.spintype"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.spintype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nspin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nspin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nat"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nat</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_initial"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords_initial</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_final"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords_final</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_solvation"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_solvation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fluid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.fluid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_gc"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_gc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_bgw"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_bgw</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_eigstats"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_eigstats</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_parsable_pseudo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_parsable_pseudo</span></code></a></li>
<li><a class="reference internal" href="#id12"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.alpha"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.as_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#id13"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords</span></code></a></li>
<li><a class="reference internal" href="#id14"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords_final</span></code></a></li>
<li><a class="reference internal" href="#id15"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords_initial</span></code></a></li>
<li><a class="reference internal" href="#id16"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_elements</span></code></a></li>
<li><a class="reference internal" href="#id17"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_elements_int</span></code></a></li>
<li><a class="reference internal" href="#id18"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_types</span></code></a></li>
<li><a class="reference internal" href="#id19"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.b</span></code></a></li>
<li><a class="reference internal" href="#id20"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.broadening</span></code></a></li>
<li><a class="reference internal" href="#id21"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.broadening_type</span></code></a></li>
<li><a class="reference internal" href="#id22"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.constant_lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.constant_lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.converged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.converged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.determine_is_metal"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.determine_is_metal()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.e"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.e</span></code></a></li>
<li><a class="reference internal" href="#id23"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.efermi</span></code></a></li>
<li><a class="reference internal" href="#id24"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.egap</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_alpha"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_e"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_grad_k"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_linmin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_nstep"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elecmindata"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elecmindata</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.electronic_output"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.electronic_output</span></code></a></li>
<li><a class="reference internal" href="#id25"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.emax</span></code></a></li>
<li><a class="reference internal" href="#id26"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.emin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.eopt_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.eopt_type</span></code></a></li>
<li><a class="reference internal" href="#id27"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.etype</span></code></a></li>
<li><a class="reference internal" href="#id28"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.fftgrid</span></code></a></li>
<li><a class="reference internal" href="#id29"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.fluid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.forces"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.forces</span></code></a></li>
<li><a class="reference internal" href="#id30"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.geom_opt</span></code></a></li>
<li><a class="reference internal" href="#id31"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.geom_opt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.grad_k"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.grad_k</span></code></a></li>
<li><a class="reference internal" href="#id32"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_eigstats</span></code></a></li>
<li><a class="reference internal" href="#id33"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_parsable_pseudo</span></code></a></li>
<li><a class="reference internal" href="#id34"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_solvation</span></code></a></li>
<li><a class="reference internal" href="#id35"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.homo</span></code></a></li>
<li><a class="reference internal" href="#id36"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.homo_filling</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.initial_structure"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.initial_structure</span></code></a></li>
<li><a class="reference internal" href="#id37"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_bgw</span></code></a></li>
<li><a class="reference internal" href="#id38"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_gc</span></code></a></li>
<li><a class="reference internal" href="#id39"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_metal</span></code></a></li>
<li><a class="reference internal" href="#id40"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_electronic</span></code></a></li>
<li><a class="reference internal" href="#id41"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_fluid</span></code></a></li>
<li><a class="reference internal" href="#id42"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_ionic</span></code></a></li>
<li><a class="reference internal" href="#id43"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_lattice</span></code></a></li>
<li><a class="reference internal" href="#id44"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jstrucs</span></code></a></li>
<li><a class="reference internal" href="#id45"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.kgrid</span></code></a></li>
<li><a class="reference internal" href="#id46"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice</span></code></a></li>
<li><a class="reference internal" href="#id47"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice_final</span></code></a></li>
<li><a class="reference internal" href="#id48"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice_initial</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.linmin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.linmin</span></code></a></li>
<li><a class="reference internal" href="#id49"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lumo</span></code></a></li>
<li><a class="reference internal" href="#id50"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lumo_filling</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.mu"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.mu</span></code></a></li>
<li><a class="reference internal" href="#id51"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nat</span></code></a></li>
<li><a class="reference internal" href="#id52"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nbands</span></code></a></li>
<li><a class="reference internal" href="#id53"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nspin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nstep"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.optical_egap"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.optical_egap</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.parsable_pseudos"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.parsable_pseudos</span></code></a></li>
<li><a class="reference internal" href="#id54"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.pp_type</span></code></a></li>
<li><a class="reference internal" href="#id55"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.prefix</span></code></a></li>
<li><a class="reference internal" href="#id56"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.pwcut</span></code></a></li>
<li><a class="reference internal" href="#id57"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.rhocut</span></code></a></li>
<li><a class="reference internal" href="#id58"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.semicore_electrons</span></code></a></li>
<li><a class="reference internal" href="#id59"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.semicore_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#id60"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.spintype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.strain"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.strain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.stress"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.stress</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.structure"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.t_s"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.t_s</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.to_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.to_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.to_jdftxinfile"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.to_jdftxinfile()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.tot_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#id61"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.total_electrons</span></code></a></li>
<li><a class="reference internal" href="#id62"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.total_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.trajectory"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.trajectory</span></code></a></li>
<li><a class="reference internal" href="#id63"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.truncation_radius</span></code></a></li>
<li><a class="reference internal" href="#id64"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.truncation_type</span></code></a></li>
<li><a class="reference internal" href="#id65"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.valence_electrons</span></code></a></li>
<li><a class="reference internal" href="#id66"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.valence_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.vibrational_energy_components"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.vibrational_energy_components</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.vibrational_modes"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.vibrational_modes</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.write"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.write()</span></code></a></li>
<li><a class="reference internal" href="#id67"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.xc_func</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.get_pseudo_read_section_bounds"><code class="docutils literal notranslate"><span class="pre">get_pseudo_read_section_bounds()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.jelstep">pymatgen.io.jdftx.jelstep module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep"><code class="docutils literal notranslate"><span class="pre">JElStep</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.opt_type"><code class="docutils literal notranslate"><span class="pre">JElStep.opt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.etype"><code class="docutils literal notranslate"><span class="pre">JElStep.etype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.nstep"><code class="docutils literal notranslate"><span class="pre">JElStep.nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.e"><code class="docutils literal notranslate"><span class="pre">JElStep.e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.grad_k"><code class="docutils literal notranslate"><span class="pre">JElStep.grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.alpha"><code class="docutils literal notranslate"><span class="pre">JElStep.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.linmin"><code class="docutils literal notranslate"><span class="pre">JElStep.linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.t_s"><code class="docutils literal notranslate"><span class="pre">JElStep.t_s</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.mu"><code class="docutils literal notranslate"><span class="pre">JElStep.mu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.nelectrons"><code class="docutils literal notranslate"><span class="pre">JElStep.nelectrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JElStep.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JElStep.tot_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.subspacerotationadjust"><code class="docutils literal notranslate"><span class="pre">JElStep.subspacerotationadjust</span></code></a></li>
<li><a class="reference internal" href="#id68"><code class="docutils literal notranslate"><span class="pre">JElStep.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#id69"><code class="docutils literal notranslate"><span class="pre">JElStep.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.as_dict"><code class="docutils literal notranslate"><span class="pre">JElStep.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.converged"><code class="docutils literal notranslate"><span class="pre">JElStep.converged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.converged_reason"><code class="docutils literal notranslate"><span class="pre">JElStep.converged_reason</span></code></a></li>
<li><a class="reference internal" href="#id70"><code class="docutils literal notranslate"><span class="pre">JElStep.e</span></code></a></li>
<li><a class="reference internal" href="#id71"><code class="docutils literal notranslate"><span class="pre">JElStep.etype</span></code></a></li>
<li><a class="reference internal" href="#id72"><code class="docutils literal notranslate"><span class="pre">JElStep.grad_k</span></code></a></li>
<li><a class="reference internal" href="#id73"><code class="docutils literal notranslate"><span class="pre">JElStep.linmin</span></code></a></li>
<li><a class="reference internal" href="#id74"><code class="docutils literal notranslate"><span class="pre">JElStep.mu</span></code></a></li>
<li><a class="reference internal" href="#id75"><code class="docutils literal notranslate"><span class="pre">JElStep.nelectrons</span></code></a></li>
<li><a class="reference internal" href="#id76"><code class="docutils literal notranslate"><span class="pre">JElStep.nstep</span></code></a></li>
<li><a class="reference internal" href="#id77"><code class="docutils literal notranslate"><span class="pre">JElStep.opt_type</span></code></a></li>
<li><a class="reference internal" href="#id78"><code class="docutils literal notranslate"><span class="pre">JElStep.subspacerotationadjust</span></code></a></li>
<li><a class="reference internal" href="#id79"><code class="docutils literal notranslate"><span class="pre">JElStep.t_s</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep.to_dict"><code class="docutils literal notranslate"><span class="pre">JElStep.to_dict()</span></code></a></li>
<li><a class="reference internal" href="#id80"><code class="docutils literal notranslate"><span class="pre">JElStep.tot_magneticmoment</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps"><code class="docutils literal notranslate"><span class="pre">JElSteps</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.opt_type"><code class="docutils literal notranslate"><span class="pre">JElSteps.opt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.etype"><code class="docutils literal notranslate"><span class="pre">JElSteps.etype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.iter_flag"><code class="docutils literal notranslate"><span class="pre">JElSteps.iter_flag</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.converged"><code class="docutils literal notranslate"><span class="pre">JElSteps.converged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.converged_reason"><code class="docutils literal notranslate"><span class="pre">JElSteps.converged_reason</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.slices"><code class="docutils literal notranslate"><span class="pre">JElSteps.slices</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.e"><code class="docutils literal notranslate"><span class="pre">JElSteps.e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.grad_k"><code class="docutils literal notranslate"><span class="pre">JElSteps.grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.alpha"><code class="docutils literal notranslate"><span class="pre">JElSteps.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.linmin"><code class="docutils literal notranslate"><span class="pre">JElSteps.linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.t_s"><code class="docutils literal notranslate"><span class="pre">JElSteps.t_s</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.mu"><code class="docutils literal notranslate"><span class="pre">JElSteps.mu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.nelectrons"><code class="docutils literal notranslate"><span class="pre">JElSteps.nelectrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JElSteps.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JElSteps.tot_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.subspacerotationadjust"><code class="docutils literal notranslate"><span class="pre">JElSteps.subspacerotationadjust</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.nstep"><code class="docutils literal notranslate"><span class="pre">JElSteps.nstep</span></code></a></li>
<li><a class="reference internal" href="#id81"><code class="docutils literal notranslate"><span class="pre">JElSteps.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#id82"><code class="docutils literal notranslate"><span class="pre">JElSteps.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.as_dict"><code class="docutils literal notranslate"><span class="pre">JElSteps.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#id83"><code class="docutils literal notranslate"><span class="pre">JElSteps.converged</span></code></a></li>
<li><a class="reference internal" href="#id84"><code class="docutils literal notranslate"><span class="pre">JElSteps.converged_reason</span></code></a></li>
<li><a class="reference internal" href="#id85"><code class="docutils literal notranslate"><span class="pre">JElSteps.e</span></code></a></li>
<li><a class="reference internal" href="#id86"><code class="docutils literal notranslate"><span class="pre">JElSteps.etype</span></code></a></li>
<li><a class="reference internal" href="#id87"><code class="docutils literal notranslate"><span class="pre">JElSteps.grad_k</span></code></a></li>
<li><a class="reference internal" href="#id88"><code class="docutils literal notranslate"><span class="pre">JElSteps.iter_flag</span></code></a></li>
<li><a class="reference internal" href="#id89"><code class="docutils literal notranslate"><span class="pre">JElSteps.linmin</span></code></a></li>
<li><a class="reference internal" href="#id90"><code class="docutils literal notranslate"><span class="pre">JElSteps.mu</span></code></a></li>
<li><a class="reference internal" href="#id91"><code class="docutils literal notranslate"><span class="pre">JElSteps.nelectrons</span></code></a></li>
<li><a class="reference internal" href="#id92"><code class="docutils literal notranslate"><span class="pre">JElSteps.nstep</span></code></a></li>
<li><a class="reference internal" href="#id93"><code class="docutils literal notranslate"><span class="pre">JElSteps.opt_type</span></code></a></li>
<li><a class="reference internal" href="#id94"><code class="docutils literal notranslate"><span class="pre">JElSteps.slices</span></code></a></li>
<li><a class="reference internal" href="#id95"><code class="docutils literal notranslate"><span class="pre">JElSteps.subspacerotationadjust</span></code></a></li>
<li><a class="reference internal" href="#id96"><code class="docutils literal notranslate"><span class="pre">JElSteps.t_s</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps.to_dict"><code class="docutils literal notranslate"><span class="pre">JElSteps.to_dict()</span></code></a></li>
<li><a class="reference internal" href="#id97"><code class="docutils literal notranslate"><span class="pre">JElSteps.tot_magneticmoment</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.jminsettings">pymatgen.io.jdftx.jminsettings module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings"><code class="docutils literal notranslate"><span class="pre">JMinSettings</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings.params"><code class="docutils literal notranslate"><span class="pre">JMinSettings.params</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic"><code class="docutils literal notranslate"><span class="pre">JMinSettingsElectronic</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic.start_flag"><code class="docutils literal notranslate"><span class="pre">JMinSettingsElectronic.start_flag</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsFluid"><code class="docutils literal notranslate"><span class="pre">JMinSettingsFluid</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsFluid.start_flag"><code class="docutils literal notranslate"><span class="pre">JMinSettingsFluid.start_flag</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsIonic"><code class="docutils literal notranslate"><span class="pre">JMinSettingsIonic</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsIonic.start_flag"><code class="docutils literal notranslate"><span class="pre">JMinSettingsIonic.start_flag</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsLattice"><code class="docutils literal notranslate"><span class="pre">JMinSettingsLattice</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsLattice.start_flag"><code class="docutils literal notranslate"><span class="pre">JMinSettingsLattice.start_flag</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.joutstructure">pymatgen.io.jdftx.joutstructure module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure"><code class="docutils literal notranslate"><span class="pre">JOutStructure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.opt_type"><code class="docutils literal notranslate"><span class="pre">JOutStructure.opt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.etype"><code class="docutils literal notranslate"><span class="pre">JOutStructure.etype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.eopt_type"><code class="docutils literal notranslate"><span class="pre">JOutStructure.eopt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.emin_flag"><code class="docutils literal notranslate"><span class="pre">JOutStructure.emin_flag</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.ecomponents"><code class="docutils literal notranslate"><span class="pre">JOutStructure.ecomponents</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elecmindata"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elecmindata</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.stress"><code class="docutils literal notranslate"><span class="pre">JOutStructure.stress</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.strain"><code class="docutils literal notranslate"><span class="pre">JOutStructure.strain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.nstep"><code class="docutils literal notranslate"><span class="pre">JOutStructure.nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.e"><code class="docutils literal notranslate"><span class="pre">JOutStructure.e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.grad_k"><code class="docutils literal notranslate"><span class="pre">JOutStructure.grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.alpha"><code class="docutils literal notranslate"><span class="pre">JOutStructure.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.linmin"><code class="docutils literal notranslate"><span class="pre">JOutStructure.linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.t_s"><code class="docutils literal notranslate"><span class="pre">JOutStructure.t_s</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged"><code class="docutils literal notranslate"><span class="pre">JOutStructure.geom_converged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged_reason"><code class="docutils literal notranslate"><span class="pre">JOutStructure.geom_converged_reason</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.line_types"><code class="docutils literal notranslate"><span class="pre">JOutStructure.line_types</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.selective_dynamics"><code class="docutils literal notranslate"><span class="pre">JOutStructure.selective_dynamics</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.mu"><code class="docutils literal notranslate"><span class="pre">JOutStructure.mu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.nelectrons"><code class="docutils literal notranslate"><span class="pre">JOutStructure.nelectrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JOutStructure.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JOutStructure.tot_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_nstep"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_e"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_grad_k"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_alpha"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_linmin"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.structure"><code class="docutils literal notranslate"><span class="pre">JOutStructure.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.is_md"><code class="docutils literal notranslate"><span class="pre">JOutStructure.is_md</span></code></a></li>
<li><a class="reference internal" href="#id98"><code class="docutils literal notranslate"><span class="pre">JOutStructure.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#id99"><code class="docutils literal notranslate"><span class="pre">JOutStructure.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.as_dict"><code class="docutils literal notranslate"><span class="pre">JOutStructure.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.charges"><code class="docutils literal notranslate"><span class="pre">JOutStructure.charges</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.constraint_types"><code class="docutils literal notranslate"><span class="pre">JOutStructure.constraint_types</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.constraint_vectors"><code class="docutils literal notranslate"><span class="pre">JOutStructure.constraint_vectors</span></code></a></li>
<li><a class="reference internal" href="#id100"><code class="docutils literal notranslate"><span class="pre">JOutStructure.e</span></code></a></li>
<li><a class="reference internal" href="#id101"><code class="docutils literal notranslate"><span class="pre">JOutStructure.ecomponents</span></code></a></li>
<li><a class="reference internal" href="#id102"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_alpha</span></code></a></li>
<li><a class="reference internal" href="#id103"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_e</span></code></a></li>
<li><a class="reference internal" href="#id104"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_grad_k</span></code></a></li>
<li><a class="reference internal" href="#id105"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_linmin</span></code></a></li>
<li><a class="reference internal" href="#id106"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_nstep</span></code></a></li>
<li><a class="reference internal" href="#id107"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elecmindata</span></code></a></li>
<li><a class="reference internal" href="#id108"><code class="docutils literal notranslate"><span class="pre">JOutStructure.emin_flag</span></code></a></li>
<li><a class="reference internal" href="#id109"><code class="docutils literal notranslate"><span class="pre">JOutStructure.eopt_type</span></code></a></li>
<li><a class="reference internal" href="#id110"><code class="docutils literal notranslate"><span class="pre">JOutStructure.etype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.forces"><code class="docutils literal notranslate"><span class="pre">JOutStructure.forces</span></code></a></li>
<li><a class="reference internal" href="#id111"><code class="docutils literal notranslate"><span class="pre">JOutStructure.geom_converged</span></code></a></li>
<li><a class="reference internal" href="#id112"><code class="docutils literal notranslate"><span class="pre">JOutStructure.geom_converged_reason</span></code></a></li>
<li><a class="reference internal" href="#id113"><code class="docutils literal notranslate"><span class="pre">JOutStructure.grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.group_names"><code class="docutils literal notranslate"><span class="pre">JOutStructure.group_names</span></code></a></li>
<li><a class="reference internal" href="#id114"><code class="docutils literal notranslate"><span class="pre">JOutStructure.is_md</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.kinetic_stress"><code class="docutils literal notranslate"><span class="pre">JOutStructure.kinetic_stress</span></code></a></li>
<li><a class="reference internal" href="#id115"><code class="docutils literal notranslate"><span class="pre">JOutStructure.line_types</span></code></a></li>
<li><a class="reference internal" href="#id116"><code class="docutils literal notranslate"><span class="pre">JOutStructure.linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.magnetic_moments"><code class="docutils literal notranslate"><span class="pre">JOutStructure.magnetic_moments</span></code></a></li>
<li><a class="reference internal" href="#id117"><code class="docutils literal notranslate"><span class="pre">JOutStructure.mu</span></code></a></li>
<li><a class="reference internal" href="#id118"><code class="docutils literal notranslate"><span class="pre">JOutStructure.nelectrons</span></code></a></li>
<li><a class="reference internal" href="#id119"><code class="docutils literal notranslate"><span class="pre">JOutStructure.nstep</span></code></a></li>
<li><a class="reference internal" href="#id120"><code class="docutils literal notranslate"><span class="pre">JOutStructure.opt_type</span></code></a></li>
<li><a class="reference internal" href="#id121"><code class="docutils literal notranslate"><span class="pre">JOutStructure.selective_dynamics</span></code></a></li>
<li><a class="reference internal" href="#id122"><code class="docutils literal notranslate"><span class="pre">JOutStructure.strain</span></code></a></li>
<li><a class="reference internal" href="#id123"><code class="docutils literal notranslate"><span class="pre">JOutStructure.stress</span></code></a></li>
<li><a class="reference internal" href="#id124"><code class="docutils literal notranslate"><span class="pre">JOutStructure.structure</span></code></a></li>
<li><a class="reference internal" href="#id125"><code class="docutils literal notranslate"><span class="pre">JOutStructure.t_s</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.thermostat_velocity"><code class="docutils literal notranslate"><span class="pre">JOutStructure.thermostat_velocity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.to_dict"><code class="docutils literal notranslate"><span class="pre">JOutStructure.to_dict()</span></code></a></li>
<li><a class="reference internal" href="#id126"><code class="docutils literal notranslate"><span class="pre">JOutStructure.tot_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.velocities"><code class="docutils literal notranslate"><span class="pre">JOutStructure.velocities</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.joutstructures">pymatgen.io.jdftx.joutstructures module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures"><code class="docutils literal notranslate"><span class="pre">JOutStructures</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.out_slice_start_flag"><code class="docutils literal notranslate"><span class="pre">JOutStructures.out_slice_start_flag</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.opt_type"><code class="docutils literal notranslate"><span class="pre">JOutStructures.opt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged"><code class="docutils literal notranslate"><span class="pre">JOutStructures.geom_converged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged_reason"><code class="docutils literal notranslate"><span class="pre">JOutStructures.geom_converged_reason</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_converged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged_reason"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_converged_reason</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.slices"><code class="docutils literal notranslate"><span class="pre">JOutStructures.slices</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.eopt_type"><code class="docutils literal notranslate"><span class="pre">JOutStructures.eopt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.etype"><code class="docutils literal notranslate"><span class="pre">JOutStructures.etype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.emin_flag"><code class="docutils literal notranslate"><span class="pre">JOutStructures.emin_flag</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.ecomponents"><code class="docutils literal notranslate"><span class="pre">JOutStructures.ecomponents</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elecmindata"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elecmindata</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.stress"><code class="docutils literal notranslate"><span class="pre">JOutStructures.stress</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.strain"><code class="docutils literal notranslate"><span class="pre">JOutStructures.strain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.nstep"><code class="docutils literal notranslate"><span class="pre">JOutStructures.nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.e"><code class="docutils literal notranslate"><span class="pre">JOutStructures.e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.grad_k"><code class="docutils literal notranslate"><span class="pre">JOutStructures.grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.alpha"><code class="docutils literal notranslate"><span class="pre">JOutStructures.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.linmin"><code class="docutils literal notranslate"><span class="pre">JOutStructures.linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JOutStructures.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JOutStructures.tot_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.mu"><code class="docutils literal notranslate"><span class="pre">JOutStructures.mu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_e"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_nstep"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_grad_k"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_alpha"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_linmin"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.charges"><code class="docutils literal notranslate"><span class="pre">JOutStructures.charges</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.magnetic_moments"><code class="docutils literal notranslate"><span class="pre">JOutStructures.magnetic_moments</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.selective_dynamics"><code class="docutils literal notranslate"><span class="pre">JOutStructures.selective_dynamics</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.structure"><code class="docutils literal notranslate"><span class="pre">JOutStructures.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.initial_structure"><code class="docutils literal notranslate"><span class="pre">JOutStructures.initial_structure</span></code></a></li>
<li><a class="reference internal" href="#id131"><code class="docutils literal notranslate"><span class="pre">JOutStructures.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#id132"><code class="docutils literal notranslate"><span class="pre">JOutStructures.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.as_dict"><code class="docutils literal notranslate"><span class="pre">JOutStructures.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#id133"><code class="docutils literal notranslate"><span class="pre">JOutStructures.charges</span></code></a></li>
<li><a class="reference internal" href="#id134"><code class="docutils literal notranslate"><span class="pre">JOutStructures.e</span></code></a></li>
<li><a class="reference internal" href="#id135"><code class="docutils literal notranslate"><span class="pre">JOutStructures.ecomponents</span></code></a></li>
<li><a class="reference internal" href="#id136"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_alpha</span></code></a></li>
<li><a class="reference internal" href="#id137"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_converged</span></code></a></li>
<li><a class="reference internal" href="#id138"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_converged_reason</span></code></a></li>
<li><a class="reference internal" href="#id139"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_e</span></code></a></li>
<li><a class="reference internal" href="#id140"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_grad_k</span></code></a></li>
<li><a class="reference internal" href="#id141"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_linmin</span></code></a></li>
<li><a class="reference internal" href="#id142"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_nstep</span></code></a></li>
<li><a class="reference internal" href="#id143"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elecmindata</span></code></a></li>
<li><a class="reference internal" href="#id144"><code class="docutils literal notranslate"><span class="pre">JOutStructures.emin_flag</span></code></a></li>
<li><a class="reference internal" href="#id145"><code class="docutils literal notranslate"><span class="pre">JOutStructures.eopt_type</span></code></a></li>
<li><a class="reference internal" href="#id146"><code class="docutils literal notranslate"><span class="pre">JOutStructures.etype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.forces"><code class="docutils literal notranslate"><span class="pre">JOutStructures.forces</span></code></a></li>
<li><a class="reference internal" href="#id147"><code class="docutils literal notranslate"><span class="pre">JOutStructures.geom_converged</span></code></a></li>
<li><a class="reference internal" href="#id148"><code class="docutils literal notranslate"><span class="pre">JOutStructures.geom_converged_reason</span></code></a></li>
<li><a class="reference internal" href="#id149"><code class="docutils literal notranslate"><span class="pre">JOutStructures.grad_k</span></code></a></li>
<li><a class="reference internal" href="#id150"><code class="docutils literal notranslate"><span class="pre">JOutStructures.initial_structure</span></code></a></li>
<li><a class="reference internal" href="#id151"><code class="docutils literal notranslate"><span class="pre">JOutStructures.linmin</span></code></a></li>
<li><a class="reference internal" href="#id152"><code class="docutils literal notranslate"><span class="pre">JOutStructures.magnetic_moments</span></code></a></li>
<li><a class="reference internal" href="#id153"><code class="docutils literal notranslate"><span class="pre">JOutStructures.mu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.nelectrons"><code class="docutils literal notranslate"><span class="pre">JOutStructures.nelectrons</span></code></a></li>
<li><a class="reference internal" href="#id154"><code class="docutils literal notranslate"><span class="pre">JOutStructures.nstep</span></code></a></li>
<li><a class="reference internal" href="#id155"><code class="docutils literal notranslate"><span class="pre">JOutStructures.opt_type</span></code></a></li>
<li><a class="reference internal" href="#id156"><code class="docutils literal notranslate"><span class="pre">JOutStructures.out_slice_start_flag</span></code></a></li>
<li><a class="reference internal" href="#id157"><code class="docutils literal notranslate"><span class="pre">JOutStructures.selective_dynamics</span></code></a></li>
<li><a class="reference internal" href="#id158"><code class="docutils literal notranslate"><span class="pre">JOutStructures.slices</span></code></a></li>
<li><a class="reference internal" href="#id159"><code class="docutils literal notranslate"><span class="pre">JOutStructures.strain</span></code></a></li>
<li><a class="reference internal" href="#id160"><code class="docutils literal notranslate"><span class="pre">JOutStructures.stress</span></code></a></li>
<li><a class="reference internal" href="#id161"><code class="docutils literal notranslate"><span class="pre">JOutStructures.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.t_s"><code class="docutils literal notranslate"><span class="pre">JOutStructures.t_s</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.to_dict"><code class="docutils literal notranslate"><span class="pre">JOutStructures.to_dict()</span></code></a></li>
<li><a class="reference internal" href="#id162"><code class="docutils literal notranslate"><span class="pre">JOutStructures.tot_magneticmoment</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.outputs">pymatgen.io.jdftx.outputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.slices"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.slices</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.prefix"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.prefix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jstrucs"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jstrucs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_fluid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_fluid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_electronic"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_electronic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_ionic"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_ionic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.xc_func"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.xc_func</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_initial"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice_initial</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_final"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice_final</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.a"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.b"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.c"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.fftgrid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.fftgrid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.geom_opt</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.geom_opt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.ecomponents"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.ecomponents</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.efermi"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.egap"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.egap</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.emin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.emin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.emax"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.emax</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.homo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.homo</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lumo</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.homo_filling"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.homo_filling</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo_filling"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lumo_filling</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.is_metal"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.is_metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.converged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.converged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.etype"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.etype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.broadening_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.broadening</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.kgrid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.kgrid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.truncation_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_radius"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.truncation_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.pwcut"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.pwcut</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.rhocut"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.rhocut</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.pp_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.pp_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.total_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.semicore_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.valence_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.total_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.semicore_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.valence_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.nbands"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nbands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_elements</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements_int"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_elements_int</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_types"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_types</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.spintype"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.spintype</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.nspin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nspin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.nat"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nat</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_initial"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords_initial</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_final"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords_final</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.structure"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.trajectory"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.trajectory</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.has_solvation"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.has_solvation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.fluid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.fluid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.is_gc"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.is_gc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.eopt_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.eopt_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elecmindata"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elecmindata</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.stress"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.stress</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.strain"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.strain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.nstep"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.e"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.grad_k"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.alpha"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.linmin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.tot_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.mu"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.mu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_e"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_e</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_nstep"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_nstep</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_grad_k"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_grad_k</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_alpha"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_linmin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_linmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.infile"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.infile</span></code></a></li>
<li><a class="reference internal" href="#id167"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.a</span></code></a></li>
<li><a class="reference internal" href="#id168"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.abs_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#id169"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.as_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#id170"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords</span></code></a></li>
<li><a class="reference internal" href="#id171"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords_final</span></code></a></li>
<li><a class="reference internal" href="#id172"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords_initial</span></code></a></li>
<li><a class="reference internal" href="#id173"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_elements</span></code></a></li>
<li><a class="reference internal" href="#id174"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_elements_int</span></code></a></li>
<li><a class="reference internal" href="#id175"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_types</span></code></a></li>
<li><a class="reference internal" href="#id176"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.b</span></code></a></li>
<li><a class="reference internal" href="#id177"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.broadening</span></code></a></li>
<li><a class="reference internal" href="#id178"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.broadening_type</span></code></a></li>
<li><a class="reference internal" href="#id179"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.c</span></code></a></li>
<li><a class="reference internal" href="#id180"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.converged</span></code></a></li>
<li><a class="reference internal" href="#id181"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.e</span></code></a></li>
<li><a class="reference internal" href="#id182"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.efermi</span></code></a></li>
<li><a class="reference internal" href="#id183"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.egap</span></code></a></li>
<li><a class="reference internal" href="#id184"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_alpha</span></code></a></li>
<li><a class="reference internal" href="#id185"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_e</span></code></a></li>
<li><a class="reference internal" href="#id186"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_grad_k</span></code></a></li>
<li><a class="reference internal" href="#id187"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_linmin</span></code></a></li>
<li><a class="reference internal" href="#id188"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_nstep</span></code></a></li>
<li><a class="reference internal" href="#id189"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elecmindata</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.electronic_output"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.electronic_output</span></code></a></li>
<li><a class="reference internal" href="#id190"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.emax</span></code></a></li>
<li><a class="reference internal" href="#id191"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.emin</span></code></a></li>
<li><a class="reference internal" href="#id192"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.eopt_type</span></code></a></li>
<li><a class="reference internal" href="#id193"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.etype</span></code></a></li>
<li><a class="reference internal" href="#id194"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.fftgrid</span></code></a></li>
<li><a class="reference internal" href="#id195"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.fluid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.forces"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.forces</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.from_calc_dir"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.from_calc_dir()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.from_file"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.from_file()</span></code></a></li>
<li><a class="reference internal" href="#id196"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.geom_opt</span></code></a></li>
<li><a class="reference internal" href="#id197"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.geom_opt_type</span></code></a></li>
<li><a class="reference internal" href="#id198"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.grad_k</span></code></a></li>
<li><a class="reference internal" href="#id199"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.has_solvation</span></code></a></li>
<li><a class="reference internal" href="#id200"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.homo</span></code></a></li>
<li><a class="reference internal" href="#id201"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.homo_filling</span></code></a></li>
<li><a class="reference internal" href="#id202"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.infile</span></code></a></li>
<li><a class="reference internal" href="#id203"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.is_gc</span></code></a></li>
<li><a class="reference internal" href="#id204"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.is_metal</span></code></a></li>
<li><a class="reference internal" href="#id205"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_electronic</span></code></a></li>
<li><a class="reference internal" href="#id206"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_fluid</span></code></a></li>
<li><a class="reference internal" href="#id207"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_ionic</span></code></a></li>
<li><a class="reference internal" href="#id208"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_lattice</span></code></a></li>
<li><a class="reference internal" href="#id209"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jstrucs</span></code></a></li>
<li><a class="reference internal" href="#id210"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.kgrid</span></code></a></li>
<li><a class="reference internal" href="#id211"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice</span></code></a></li>
<li><a class="reference internal" href="#id212"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice_final</span></code></a></li>
<li><a class="reference internal" href="#id213"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice_initial</span></code></a></li>
<li><a class="reference internal" href="#id214"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.linmin</span></code></a></li>
<li><a class="reference internal" href="#id215"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lumo</span></code></a></li>
<li><a class="reference internal" href="#id216"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lumo_filling</span></code></a></li>
<li><a class="reference internal" href="#id217"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.mu</span></code></a></li>
<li><a class="reference internal" href="#id218"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nat</span></code></a></li>
<li><a class="reference internal" href="#id219"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nbands</span></code></a></li>
<li><a class="reference internal" href="#id220"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nspin</span></code></a></li>
<li><a class="reference internal" href="#id221"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nstep</span></code></a></li>
<li><a class="reference internal" href="#id222"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.pp_type</span></code></a></li>
<li><a class="reference internal" href="#id223"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.prefix</span></code></a></li>
<li><a class="reference internal" href="#id224"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.pwcut</span></code></a></li>
<li><a class="reference internal" href="#id225"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.rhocut</span></code></a></li>
<li><a class="reference internal" href="#id226"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.semicore_electrons</span></code></a></li>
<li><a class="reference internal" href="#id227"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.semicore_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#id228"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.slices</span></code></a></li>
<li><a class="reference internal" href="#id229"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.spintype</span></code></a></li>
<li><a class="reference internal" href="#id230"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.strain</span></code></a></li>
<li><a class="reference internal" href="#id231"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.stress</span></code></a></li>
<li><a class="reference internal" href="#id232"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.to_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.to_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.to_jdftxinfile"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.to_jdftxinfile()</span></code></a></li>
<li><a class="reference internal" href="#id233"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.tot_magneticmoment</span></code></a></li>
<li><a class="reference internal" href="#id234"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.total_electrons</span></code></a></li>
<li><a class="reference internal" href="#id235"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.total_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#id236"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.trajectory</span></code></a></li>
<li><a class="reference internal" href="#id237"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.truncation_radius</span></code></a></li>
<li><a class="reference internal" href="#id238"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.truncation_type</span></code></a></li>
<li><a class="reference internal" href="#id239"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.valence_electrons</span></code></a></li>
<li><a class="reference internal" href="#id240"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.valence_electrons_uncharged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.vibrational_energy_components"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.vibrational_energy_components</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.vibrational_modes"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.vibrational_modes</span></code></a></li>
<li><a class="reference internal" href="#id241"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.xc_func</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.calc_dir"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.calc_dir</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.store_vars"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.store_vars</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.paths"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.paths</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.outfile</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.bandProjections"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.bandProjections</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.eigenvals"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.eigenvals</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.orb_label_list"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.orb_label_list</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.kpts"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.kpts</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.wk_list"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.wk_list</span></code></a></li>
<li><a class="reference internal" href="#id242"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.bandProjections</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.bandstructure"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.bandstructure</span></code></a></li>
<li><a class="reference internal" href="#id243"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.calc_dir</span></code></a></li>
<li><a class="reference internal" href="#id244"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.eigenvals</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.from_calc_dir"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.from_calc_dir()</span></code></a></li>
<li><a class="reference internal" href="#id245"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.kpts</span></code></a></li>
<li><a class="reference internal" href="#id246"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.orb_label_list</span></code></a></li>
<li><a class="reference internal" href="#id247"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.outfile</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile_name"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.outfile_name</span></code></a></li>
<li><a class="reference internal" href="#id248"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.paths</span></code></a></li>
<li><a class="reference internal" href="#id249"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.store_vars</span></code></a></li>
<li><a class="reference internal" href="#id250"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.wk_list</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jdftx.sets">pymatgen.io.jdftx.sets module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.sets.JdftxInputSet"><code class="docutils literal notranslate"><span class="pre">JdftxInputSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jdftx.sets.JdftxInputSet.from_file"><code class="docutils literal notranslate"><span class="pre">JdftxInputSet.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.sets.JdftxInputSet.write_input"><code class="docutils literal notranslate"><span class="pre">JdftxInputSet.write_input()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.jdftx.sets.condense_jdftxinputs"><code class="docutils literal notranslate"><span class="pre">condense_jdftxinputs()</span></code></a></li>
</ul>
</li>
</ul>
</li>
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  <section id="module-pymatgen.io.jdftx">
<span id="pymatgen-io-jdftx-package"></span><h1>pymatgen.io.jdftx package<a class="headerlink" href="#module-pymatgen.io.jdftx" title="Link to this heading"></a></h1>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.jdftx.generic_tags">
<span id="pymatgen-io-jdftx-generic-tags-module"></span><h2>pymatgen.io.jdftx.generic_tags module<a class="headerlink" href="#module-pymatgen.io.jdftx.generic_tags" title="Link to this heading"></a></h2>
<p>Module for class objects for containing JDFTx tags.</p>
<p>This module contains class objects for containing JDFTx tags. These class objects
are used to validate the type of the value for the tag, read the value string for
the tag, write the tag and its value as a string, and get the token length of the tag.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractNumericTag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ub</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lb_incl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ub_incl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L452-L522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTag</span></code></a></p>
<p>Abstract base class for numeric tags.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.eq_atol">
<span class="sig-name descname"><span class="pre">eq_atol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.eq_atol" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.eq_rtol">
<span class="sig-name descname"><span class="pre">eq_rtol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.eq_rtol" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.get_invalid_value_error_str">
<span class="sig-name descname"><span class="pre">get_invalid_value_error_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L479-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.get_invalid_value_error_str" title="Link to this definition"></a></dt>
<dd><p>Raise a ValueError for the invalid value.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to raise the ValueError for.</p></li>
<li><p><strong>value</strong> (<em>float</em><em> | </em><em>int</em>) – The value to raise the ValueError for.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.lb">
<span class="sig-name descname"><span class="pre">lb</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.lb" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.lb_incl">
<span class="sig-name descname"><span class="pre">lb_incl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.lb_incl" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.ub">
<span class="sig-name descname"><span class="pre">ub</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.ub" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.ub_incl">
<span class="sig-name descname"><span class="pre">ub_incl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.ub_incl" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.val_is_within_bounds">
<span class="sig-name descname"><span class="pre">val_is_within_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L463-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.val_is_within_bounds" title="Link to this definition"></a></dt>
<dd><p>Check if the value is within the bounds.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>value</strong> (<em>float</em><em> | </em><em>int</em>) – The value to check.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the value is within the bounds, False otherwise.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractNumericTag.validate_value_bounds">
<span class="sig-name descname"><span class="pre">validate_value_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L499-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag.validate_value_bounds" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractTag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L39-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.ClassPrintFormatter" title="pymatgen.io.jdftx.generic_tags.ClassPrintFormatter"><code class="xref py py-class docutils literal notranslate"><span class="pre">ClassPrintFormatter</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Abstract base class for all tags.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.allow_list_representation">
<span class="sig-name descname"><span class="pre">allow_list_representation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.allow_list_representation" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.can_repeat">
<span class="sig-name descname"><span class="pre">can_repeat</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.can_repeat" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.defer_until_struc">
<span class="sig-name descname"><span class="pre">defer_until_struc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.defer_until_struc" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.get_dict_representation">
<span class="sig-name descname"><span class="pre">get_dict_representation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L261-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.get_dict_representation" title="Link to this definition"></a></dt>
<dd><p>Convert the value to a dict representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to convert the value to a dict representation for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to convert to a dict representation.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The value converted to a dict representation.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict | list[dict]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.get_list_representation">
<span class="sig-name descname"><span class="pre">get_list_representation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L249-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.get_list_representation" title="Link to this definition"></a></dt>
<dd><p>Convert the value to a list representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to convert the value to a list representation for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to convert to a list representation.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The value converted to a list representation.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list | list[list]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.get_token_len">
<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_token_len</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L227-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.get_token_len" title="Link to this definition"></a></dt>
<dd><p>Get the token length of the tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The token length of the tag.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.is_equal_to">
<span class="sig-name descname"><span class="pre">is_equal_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><span class="pre">AbstractTag</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">val2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L71-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.is_equal_to" title="Link to this definition"></a></dt>
<dd><p>Check if the two values are equal.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>val1</strong> (<em>Any</em>) – The value of this tag object.</p></li>
<li><p><strong>obj2</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><em>AbstractTag</em></a>) – The other tag object.</p></li>
<li><p><strong>val2</strong> (<em>Any</em>) – The value of the other tag object.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the two tag object/value pairs are equal, False otherwise.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.is_tag_container">
<span class="sig-name descname"><span class="pre">is_tag_container</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.is_tag_container" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.multiline_tag">
<span class="sig-name descname"><span class="pre">multiline_tag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.multiline_tag" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.optional">
<span class="sig-name descname"><span class="pre">optional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.optional" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.read">
<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Any</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L170-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.read" title="Link to this definition"></a></dt>
<dd><p>Read and parse the value string for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value_str</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Any</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.validate_value_bounds">
<span class="sig-name descname"><span class="pre">validate_value_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L163-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.validate_value_bounds" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.validate_value_type">
<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">validate_value_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L57-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.validate_value_type" title="Link to this definition"></a></dt>
<dd><p>Validate the type of the value for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to validate the type of the value for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to validate the type of.</p></li>
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to try to automatically fix the type of the value.</p></li>
<li><p><strong>False.</strong> (<em>Defaults to</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag, whether the value is of the correct type, and the possibly fixed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, bool, Any]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.write">
<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L215-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.write" title="Link to this definition"></a></dt>
<dd><p>Write the tag and its value as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to write.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to write.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag and its value as a string.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.write_tagname">
<span class="sig-name descname"><span class="pre">write_tagname</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.write_tagname" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.AbstractTag.write_value">
<span class="sig-name descname"><span class="pre">write_value</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.AbstractTag.write_value" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.BoolTag">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoolTag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_TF_read_options:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bool]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_TF_write_options:</span> <span class="pre">dict[bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L274-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.BoolTag" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTag</span></code></a></p>
<p>Tag for boolean values in JDFTx input files.</p>
<p>Tag for boolean values in JDFTx input files.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.BoolTag.get_token_len">
<span class="sig-name descname"><span class="pre">get_token_len</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L367-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.BoolTag.get_token_len" title="Link to this definition"></a></dt>
<dd><p>Get the token length of the tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The token length of the tag.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.BoolTag.raise_value_error">
<span class="sig-name descname"><span class="pre">raise_value_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L322-L329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.BoolTag.raise_value_error" title="Link to this definition"></a></dt>
<dd><p>Raise a ValueError for the value string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to raise the ValueError for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to raise the ValueError for.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.BoolTag.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L331-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.BoolTag.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed boolean value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.BoolTag.validate_value_type">
<span class="sig-name descname"><span class="pre">validate_value_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L295-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.BoolTag.validate_value_type" title="Link to this definition"></a></dt>
<dd><p>Validate the type of the value for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to validate the type of the value for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to validate the type of.</p></li>
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to try to automatically fix the type of the value.</p></li>
<li><p><strong>False.</strong> (<em>Defaults to</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag, whether the value is of the correct type, and the possibly fixed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, bool, Any]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.BoolTag.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L354-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.BoolTag.write" title="Link to this definition"></a></dt>
<dd><p>Write the tag and its value as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to write.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to write.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag and its value as a string.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.BoolTagContainer">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoolTagContainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linebreak_nth_entry:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subtags:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~pymatgen.io.jdftx.generic_tags.AbstractTag]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1291-L1325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.BoolTagContainer" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer" title="pymatgen.io.jdftx.generic_tags.TagContainer"><code class="xref py py-class docutils literal notranslate"><span class="pre">TagContainer</span></code></a></p>
<p>BoolTagContainer class for handling the subtags to the “dump” tag.</p>
<p>This class is used to handle the subtags to the “dump” tag. All subtags are freqs for dump, and all values for these
tags are boolean values that are read given the existence of their “var” name.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.BoolTagContainer.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1299-L1325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.BoolTagContainer.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<p>This method reads the value string for this tag. It is used to parse the value string for the tag and return the
parsed value.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value_str</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.ClassPrintFormatter">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ClassPrintFormatter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L24-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.ClassPrintFormatter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Generic class for printing to command line in readable format.</p>
<p>Generic class for printing to command line in readable format.</p>
</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.DumpTagContainer">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DumpTagContainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linebreak_nth_entry:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subtags:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~pymatgen.io.jdftx.generic_tags.AbstractTag]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1328-L1362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.DumpTagContainer" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.TagContainer" title="pymatgen.io.jdftx.generic_tags.TagContainer"><code class="xref py py-class docutils literal notranslate"><span class="pre">TagContainer</span></code></a></p>
<p>DumpTagContainer class for handling the “dump” tag.</p>
<p>This class is used to handle the “dump” tag.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.DumpTagContainer.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1335-L1362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.DumpTagContainer.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<p>This method reads the value string for this tag. It is used to parse the value string for the tag and return the
parsed value.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value_str</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.FloatTag">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FloatTag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ub</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lb_incl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ub_incl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L585-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.FloatTag" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag" title="pymatgen.io.jdftx.generic_tags.AbstractNumericTag"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractNumericTag</span></code></a></p>
<p>Tag for float values in JDFTx input files.</p>
<p>Tag for float values in JDFTx input files.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.FloatTag.get_token_len">
<span class="sig-name descname"><span class="pre">get_token_len</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L644-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.FloatTag.get_token_len" title="Link to this definition"></a></dt>
<dd><p>Get the token length of the tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The token length of the tag.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.FloatTag.prec">
<span class="sig-name descname"><span class="pre">prec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.FloatTag.prec" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.FloatTag.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L608-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.FloatTag.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed float value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.FloatTag.validate_value_type">
<span class="sig-name descname"><span class="pre">validate_value_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L594-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.FloatTag.validate_value_type" title="Link to this definition"></a></dt>
<dd><p>Validate the type of the value for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to validate the type of the value for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to validate the type of.</p></li>
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to try to automatically fix the type of the value, by default
False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag, whether the value is of the correct type, and the possibly fixed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, bool, Any]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.FloatTag.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L625-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.FloatTag.write" title="Link to this definition"></a></dt>
<dd><p>Write the tag and its value as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to write.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to write.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag and its value as a string.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.InitMagMomTag">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InitMagMomTag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L653-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTag</span></code></a></p>
<p>Tag for initial-magnetic-moments tag in JDFTx input files.</p>
<p>Tag for initial-magnetic-moments tag in JDFTx input files.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.InitMagMomTag.get_token_len">
<span class="sig-name descname"><span class="pre">get_token_len</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L711-L717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag.get_token_len" title="Link to this definition"></a></dt>
<dd><p>Get the token length of the tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The token length of the tag.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.InitMagMomTag.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L686-L697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed string value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.InitMagMomTag.validate_value_type">
<span class="sig-name descname"><span class="pre">validate_value_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L672-L684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag.validate_value_type" title="Link to this definition"></a></dt>
<dd><p>Validate the type of the value for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to validate the type of the value for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to validate the type of.</p></li>
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to try to automatically fix the type of the value, by default
False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag, whether the value is of the correct type, and the possibly fixed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, bool, Any]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.InitMagMomTag.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L699-L709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.InitMagMomTag.write" title="Link to this definition"></a></dt>
<dd><p>Write the tag and its value as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to write.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to write.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag and its value as a string.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.IntTag">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IntTag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ub</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lb_incl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ub_incl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L525-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.IntTag" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractNumericTag" title="pymatgen.io.jdftx.generic_tags.AbstractNumericTag"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractNumericTag</span></code></a></p>
<p>Tag for integer values in JDFTx input files.</p>
<p>Tag for integer values in JDFTx input files.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.IntTag.get_token_len">
<span class="sig-name descname"><span class="pre">get_token_len</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L576-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.IntTag.get_token_len" title="Link to this definition"></a></dt>
<dd><p>Get the token length of the tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The token length of the tag.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.IntTag.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L546-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.IntTag.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed integer value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.IntTag.validate_value_type">
<span class="sig-name descname"><span class="pre">validate_value_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L532-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.IntTag.validate_value_type" title="Link to this definition"></a></dt>
<dd><p>Validate the type of the value for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to validate the type of the value for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to validate the type of.</p></li>
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to try to automatically fix the type of the value, by default
False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag, whether the value is of the correct type, and the possibly fixed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, bool, Any]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.IntTag.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L562-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.IntTag.write" title="Link to this definition"></a></dt>
<dd><p>Write the tag and its value as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to write.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to write.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag and its value as a string.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.MultiformatTag">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiformatTag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format_options:</span> <span class="pre">list[~pymatgen.io.jdftx.generic_tags.AbstractTag]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1143-L1288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTag</span></code></a></p>
<p>Class for tags with multiple format options.</p>
<p>Class for tags that could have different types of input values given to them or tags where different subtag options
directly impact how many expected arguments are provided e.g. the coulomb-truncation or van-der-waals tags.</p>
<p>This class should not be used for tags with simply some combination of mandatory and optional args because the
TagContainer class can handle those cases by itself.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.MultiformatTag.format_options">
<span class="sig-name descname"><span class="pre">format_options</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><span class="pre">AbstractTag</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.format_options" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.MultiformatTag.get_format_index_for_str_value">
<span class="sig-name descname"><span class="pre">get_format_index_for_str_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1203-L1226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.get_format_index_for_str_value" title="Link to this definition"></a></dt>
<dd><p>Get the format index from string representation of value.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The index of the format option for the value of this tag.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If no valid read format is found for the tag.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.MultiformatTag.get_token_len">
<span class="sig-name descname"><span class="pre">get_token_len</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1276-L1285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.get_token_len" title="Link to this definition"></a></dt>
<dd><p>Get the token length of the tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The token length of the tag.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>NotImplementedError</strong> – If the method is called directly on MultiformatTag objects.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.MultiformatTag.raise_invalid_format_option_error">
<span class="sig-name descname"><span class="pre">raise_invalid_format_option_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1228-L1238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.raise_invalid_format_option_error" title="Link to this definition"></a></dt>
<dd><p>Raise an error for an invalid format option.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to raise the error for.</p></li>
<li><p><strong>i</strong> (<em>int</em>) – The index of the format option to raise the error for.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If the format option is invalid.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.MultiformatTag.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1172-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>RuntimeError</strong> – If the method is called directly on MultiformatTag.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.MultiformatTag.validate_value_type">
<span class="sig-name descname"><span class="pre">validate_value_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1156-L1170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.validate_value_type" title="Link to this definition"></a></dt>
<dd><p>Validate the type of the value for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to validate the value type for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to validate the type of.</p></li>
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to try to automatically fix the type of the value. Defaults to
False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag, whether the value is of the correct type, and the possibly fixed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, bool, Any]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.MultiformatTag.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1186-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.MultiformatTag.write" title="Link to this definition"></a></dt>
<dd><p>Write the tag and its value as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to write.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to write.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag and its value as a string.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>RuntimeError</strong> – If the method is called directly on MultiformatTag.</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.StrTag">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StrTag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L376-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.StrTag" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTag</span></code></a></p>
<p>Tag for string values in JDFTx input files.</p>
<p>Tag for string values in JDFTx input files.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.StrTag.get_token_len">
<span class="sig-name descname"><span class="pre">get_token_len</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L443-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.StrTag.get_token_len" title="Link to this definition"></a></dt>
<dd><p>Get the token length of the tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The token length of the tag.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.StrTag.options">
<span class="sig-name descname"><span class="pre">options</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.StrTag.options" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.StrTag.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L416-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.StrTag.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed string value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.StrTag.validate_value_type">
<span class="sig-name descname"><span class="pre">validate_value_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L385-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.StrTag.validate_value_type" title="Link to this definition"></a></dt>
<dd><p>Validate the type of the value for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to validate the type of the value for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to validate the type of.</p></li>
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to try to automatically fix the type of the value. Defaults to
False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag, whether the value is of the correct type, and the possibly fixed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, bool, Any]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.StrTag.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L431-L441"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.StrTag.write" title="Link to this definition"></a></dt>
<dd><p>Write the tag and its value as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to write.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to write.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag and its value as a string.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TagContainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiline_tag:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">can_repeat:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_tagname:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_value:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">defer_until_struc:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_tag_container:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_list_representation:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linebreak_nth_entry:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subtags:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~pymatgen.io.jdftx.generic_tags.AbstractTag]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L724-L1136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTag</span></code></a></p>
<p>TagContainer class for handling tags that contain other tags.</p>
<p>This class is used to handle tags that contain other tags. It is used to validate the type of the value for the tag,
read the value string for the tag, write the tag and its value as a string, and get the token length of the tag.</p>
<p>Note: When constructing a TagContainer, all subtags must be able to return the correct token length without any
information about the value.
# TODO: Remove this assumption by changing the signature of get_token_len to take the value as an argument.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.get_dict_representation">
<span class="sig-name descname"><span class="pre">get_dict_representation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1074-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.get_dict_representation" title="Link to this definition"></a></dt>
<dd><p>Convert the value to a dict representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to convert the value to a dict representation for.</p></li>
<li><p><strong>value</strong> (<em>list</em>) – The value to convert to a dict representation.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The value converted to a dict representation.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict | list[dict]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.get_list_representation">
<span class="sig-name descname"><span class="pre">get_list_representation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L1009-L1041"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.get_list_representation" title="Link to this definition"></a></dt>
<dd><p>Convert the value to a list representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to convert the value to a list representation for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to convert to a list representation.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The value converted to a list representation.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.get_token_len">
<span class="sig-name descname"><span class="pre">get_token_len</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L963-L974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.get_token_len" title="Link to this definition"></a></dt>
<dd><p>Get the token length of the tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The token length of the tag.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.is_tag_container">
<span class="sig-name descname"><span class="pre">is_tag_container</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.is_tag_container" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.linebreak_nth_entry">
<span class="sig-name descname"><span class="pre">linebreak_nth_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.linebreak_nth_entry" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.read">
<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L848-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.read" title="Link to this definition"></a></dt>
<dd><p>Read the value string for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to read the value string for.</p></li>
<li><p><strong>value</strong> (<em>str</em>) – The value string to read.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The parsed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.subtags">
<span class="sig-name descname"><span class="pre">subtags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><span class="pre">AbstractTag</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/generic_tags.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.subtags" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.validate_value_bounds">
<span class="sig-name descname"><span class="pre">validate_value_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L775-L803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.validate_value_bounds" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.validate_value_type">
<span class="sig-name descname"><span class="pre">validate_value_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L805-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.validate_value_type" title="Link to this definition"></a></dt>
<dd><p>Validate the type of the value for this tag.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to validate the type of the value for.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to validate the type of.</p></li>
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to try to automatically fix the type of the value, by default
False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag, whether the value is of the correct type, and the possibly fixed value.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, bool, Any]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.generic_tags.TagContainer.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/generic_tags.py#L915-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.generic_tags.TagContainer.write" title="Link to this definition"></a></dt>
<dd><p>Write the tag and its value as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – The tag to write.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to write.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag and its value as a string.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.inputs">
<span id="pymatgen-io-jdftx-inputs-module"></span><h2>pymatgen.io.jdftx.inputs module<a class="headerlink" href="#module-pymatgen.io.jdftx.inputs" title="Link to this heading"></a></h2>
<p>Classes for reading/manipulating/writing JDFTx input files.</p>
<p>Classes for reading/manipulating/writing JDFTx input files.</p>
<p>Note: JDFTXInfile will be moved back to its own module once a more broad inputs
class is written.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JDFTXInfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L59-L838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Class for reading/writing JDFtx input files.</p>
<p>JDFTxInfile object for reading and writing JDFTx input files.
Essentially a dictionary with some helper functions.</p>
<p>Create a JDFTXInfile object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>params</strong> (<em>dict</em>) – Input parameters as a dictionary.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.append_tag">
<span class="sig-name descname"><span class="pre">append_tag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L475-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.append_tag" title="Link to this definition"></a></dt>
<dd><p>Append a value to a tag.</p>
<p>Append a value to a tag. Use this method instead of directly appending the list contained in the tag, such that
the value is properly processed.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tag</strong> (<em>str</em>) – Tag to append to.</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – Value to append.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_tags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_module_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L360-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.as_dict" title="Link to this definition"></a></dt>
<dd><p>Return JDFTXInfile as MSONable dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>sort_tags</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to sort the tags. Defaults to True.</p></li>
<li><p><strong>skip_module_keys</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to skip the module keys. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>JDFTXInfile as MSONable dict.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L378-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.copy" title="Link to this definition"></a></dt>
<dd><p>Return a copy of the JDFTXInfile object.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Copy of the JDFTXInfile object.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.from_dict">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_value_boundaries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L169-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create JDFTXInfile from a dictionary.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – Dictionary to create JDFTXInfile from.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXInfile object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.from_file">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dont_require_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_tags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">assign_path_parent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_value_boundaries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L187-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_file" title="Link to this definition"></a></dt>
<dd><p>Read a JDFTXInfile object from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – Filename to read from.</p></li>
<li><p><strong>dont_require_structure</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to require structure tags. Defaults to False.</p></li>
<li><p><strong>sort_tags</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to sort the tags. Defaults to True.</p></li>
<li><p><strong>assign_path_parent</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to assign the parent directory of the input file for include
tags. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXInfile object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.from_jdftxstructure">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_jdftxstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">jdftxstructure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure"><span class="pre">JDFTXStructure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_jdftxstructure" title="Link to this definition"></a></dt>
<dd><p>Create a JDFTXInfile object from a JDFTXStructure object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>jdftxstructure</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure"><em>JDFTXStructure</em></a>) – JDFTXStructure object to convert.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXInfile object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.from_str">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dont_require_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_tags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_parent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_value_boundaries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L257-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_str" title="Link to this definition"></a></dt>
<dd><p>Read a JDFTXInfile object from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>string</strong> (<em>str</em>) – String to read from.</p></li>
<li><p><strong>dont_require_structure</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to require structure tags. Defaults to False.</p></li>
<li><p><strong>sort_tags</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to sort the tags. Defaults to True.</p></li>
<li><p><strong>path_parent</strong> (<em>Path</em><em>, </em><em>optional</em>) – Path to the parent directory of the input file for include tags.
Defaults to None.</p></li>
<li><p><strong>validate_value_boundaries</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to validate the value boundaries. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXInfile object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.from_structure">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L220-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.from_structure" title="Link to this definition"></a></dt>
<dd><p>Create a JDFTXInfile object from a pymatgen Structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure to convert.</p></li>
<li><p><strong>selective_dynamics</strong> (<em>ArrayLike</em><em>, </em><em>optional</em>) – Selective dynamics attribute for each site if available.
Shape Nx1, by default None.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXInfile object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.get_dict_representation">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dict_representation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">jdftxinfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L336-L358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_dict_representation" title="Link to this definition"></a></dt>
<dd><p>Convert JDFTXInfile object properties into dict representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>jdftxinfile</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – JDFTXInfile object to convert.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.get_differing_tags">
<span class="sig-name descname"><span class="pre">get_differing_tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L634-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_differing_tags" title="Link to this definition"></a></dt>
<dd><p>Return which tags differ between self and other JDFTXInfile.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – Other JDFTXInfile object to compare to.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Tags that differ between the two JDFTXInfile objects.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.get_differing_tags_from">
<span class="sig-name descname"><span class="pre">get_differing_tags_from</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L648-L681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_differing_tags_from" title="Link to this definition"></a></dt>
<dd><p>Return which self-contained tags differ from other JDFTXInfile.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – Other JDFTXInfile object to compare to.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Tags from this JDFTXInfile that differ from the other JDFTXInfile.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.get_filtered_differing_tags">
<span class="sig-name descname"><span class="pre">get_filtered_differing_tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_tags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_tag_categories</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensure_include_tags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L592-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_filtered_differing_tags" title="Link to this definition"></a></dt>
<dd><p>Return which tags differ between self and other JDFTXInfile.</p>
<p>Returns a list of tags that differ between the two JDFTXInfile objects, excluding any tags specified in
exclude_tags or exclude_tag_categories. This is useful for comparing two JDFTXInfile objects while ignoring
certain tags that are expected to differ.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – Other JDFTXInfile object to compare to.</p></li>
<li><p><strong>exclude_tags</strong> (<em>list</em><em>[</em><em>str</em><em>]</em><em>, </em><em>optional</em>) – Tags to exclude from comparison. Defaults to None.
Set to contain tags you are already accounting for being different to exclude them.</p></li>
<li><p><strong>exclude_tag_categories</strong> (<em>list</em><em>[</em><em>str</em><em>]</em><em>, </em><em>optional</em>) – Tag categories to exclude from comparison. Defaults to None.
Add all tags of specified tag categories to be excluded in the comparison.</p></li>
<li><p><strong>ensure_include_tags</strong> (<em>list</em><em>[</em><em>str</em><em>]</em><em>, </em><em>optional</em>) – Tags to ensure are included in the comparison. Defaults to None.
Helpful for tags in categories you want to exclude but want to ensure are included in the comparison.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Tags that differ between the two JDFTXInfile objects.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.get_list_representation">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_list_representation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">jdftxinfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L314-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_list_representation" title="Link to this definition"></a></dt>
<dd><p>Convert JDFTXInfile object properties into list representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>jdftxinfile</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – JDFTXInfile object to convert.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.get_text_list">
<span class="sig-name descname"><span class="pre">get_text_list</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L386-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.get_text_list" title="Link to this definition"></a></dt>
<dd><p>Get a list of strings representation of the JDFTXInfile.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>List of strings representation of the JDFTXInfile.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.is_comparable_to">
<span class="sig-name descname"><span class="pre">is_comparable_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_tags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_tag_categories</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensure_include_tags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L557-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.is_comparable_to" title="Link to this definition"></a></dt>
<dd><p>Check if two JDFTXInfile objects are comparable.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – Other JDFTXInfile object to compare to.</p></li>
<li><p><strong>exclude_tags</strong> (<em>list</em><em>[</em><em>str</em><em>]</em><em>, </em><em>optional</em>) – Tags to exclude from comparison. Defaults to None.
Set to contain tags you are already accounting for being different to exclude them.</p></li>
<li><p><strong>exclude_tag_categories</strong> (<em>list</em><em>[</em><em>str</em><em>]</em><em>, </em><em>optional</em>) – Tag categories to exclude from comparison. Defaults to None.
If left as None, will exclude all tags in the “export”, “restart”, and “structure” categories.
Add all tags of specified tag categories to be excluded in the comparison.</p></li>
<li><p><strong>ensure_include_tags</strong> (<em>list</em><em>[</em><em>str</em><em>]</em><em>, </em><em>optional</em>) – Tags to ensure are included in the comparison. Defaults to None.
If left as None, will make sure ‘ion-species’ is included in comparison.
Helpful for tags in categories you want to exclude but want to ensure are included in the comparison.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Whether the two JDFTXInfile objects are comparable.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.path_parent">
<span class="sig-name descname"><span class="pre">path_parent</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.path_parent" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.strip_structure_tags">
<span class="sig-name descname"><span class="pre">strip_structure_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L464-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.strip_structure_tags" title="Link to this definition"></a></dt>
<dd><p>Strip all structural tags from the JDFTXInfile.</p>
<p>Strip all structural tags from the JDFTXInfile. This is useful for preparing a JDFTXInfile object
from a pre-existing calculation for a new structure.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.structure">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.structure" title="Link to this definition"></a></dt>
<dd><p>Return a pymatgen Structure object.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Pymatgen structure object.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.to_jdftxstructure">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_jdftxstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">jdftxinfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure"><span class="pre">JDFTXStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L422-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.to_jdftxstructure" title="Link to this definition"></a></dt>
<dd><p>Convert JDFTXInfile to JDFTXStructure object.</p>
<p>Converts JDFTx lattice, lattice-scale, ion tags into JDFTXStructure, with Pymatgen structure as attribute.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>jdftxinfile</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – JDFTXInfile object to convert.</p></li>
<li><p><strong>sort_structure</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to sort the structure. Useful if species are not grouped properly
together. Defaults to False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.to_pmg_structure">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">jdftxinfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L438-L462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.to_pmg_structure" title="Link to this definition"></a></dt>
<dd><p>Convert JDFTXInfile to pymatgen Structure object.</p>
<p>Converts JDFTx lattice, lattice-scale, ion tags into pymatgen Structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>jdftxinfile</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – JDFTXInfile object to convert.</p></li>
<li><p><strong>sort_structure</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to sort the structure. Useful if species are not grouped properly
together. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created pymatgen Structure object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.validate_boundaries">
<span class="sig-name descname"><span class="pre">validate_boundaries</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L537-L554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.validate_boundaries" title="Link to this definition"></a></dt>
<dd><p>Validate the boundaries of the JDFTXInfile.</p>
<p>Validate the boundaries of the JDFTXInfile. This is a placeholder for future functionality.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.validate_tags">
<span class="sig-name descname"><span class="pre">validate_tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">try_auto_type_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">error_on_failed_fix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_list_rep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L501-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.validate_tags" title="Link to this definition"></a></dt>
<dd><p>Validate the tags in the JDFTXInfile.</p>
<p>Validate the tags in the JDFTXInfile. If try_auto_type_fix is True, will attempt to fix the tags. If
error_on_failed_fix is True, will raise an error if the tags cannot be fixed. If return_list_rep is True, will
return the tags in list representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>try_auto_type_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to attempt to fix the tags. Defaults to False.</p></li>
<li><p><strong>error_on_failed_fix</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to raise an error if the tags cannot be fixed.
Defaults to True.</p></li>
<li><p><strong>return_list_rep</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to return the tags in list representation. Defaults to False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXInfile.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L413-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXInfile.write_file" title="Link to this definition"></a></dt>
<dd><p>Write JDFTXInfile to an in file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>PathLike</em>) – Filename to write to.</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JDFTXStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint_types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hyperplane_group_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L879-L1196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Object for representing the data in JDFTXStructure tags.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.structure" title="Link to this definition"></a></dt>
<dd><p>Associated Structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.selective_dynamics">
<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.selective_dynamics" title="Link to this definition"></a></dt>
<dd><p>Selective dynamics attribute for each site if available. Shape Nx1.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ArrayLike</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.sort_structure">
<span class="sig-name descname"><span class="pre">sort_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.sort_structure" title="Link to this definition"></a></dt>
<dd><p>Whether to sort the structure. Useful if species are not grouped properly together.
Defaults to False.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.write_cart_coords">
<span class="sig-name descname"><span class="pre">write_cart_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.write_cart_coords" title="Link to this definition"></a></dt>
<dd><p>Whether to write cartesian coordinates. Defaults to False.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.velocities">
<span class="sig-name descname"><span class="pre">velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.velocities" title="Link to this definition"></a></dt>
<dd><p>Velocities for each site if available. Kept separate from
structure.site_properties[“velocities”] to allow inhomogeneous shaping.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[np.ndarray | list[float] | None]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.constraint_types">
<span class="sig-name descname"><span class="pre">constraint_types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.constraint_types" title="Link to this definition"></a></dt>
<dd><p>Constraint types for each site if available. Kept separate from
structure.site_properties[“constraint_types”] to allow inhomogeneous shaping.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str | None]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.constraint_vectors">
<span class="sig-name descname"><span class="pre">constraint_vectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.constraint_vectors" title="Link to this definition"></a></dt>
<dd><p>Constraint vectors for each site if
available. Kept separate from structure.site_properties[“constraint_vectors”] to allow inhomogeneous
shaping. i’th entry must be a list of vectors if the i’th constraint_type is “HyperPlane”. Otherwise,
a single vector is expected.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[np.ndarray | list[np.ndarray] | None]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.hyperplane_group_names">
<span class="sig-name descname"><span class="pre">hyperplane_group_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.hyperplane_group_names" title="Link to this definition"></a></dt>
<dd><p>Group names for each site if available. Kept separate from
structure.site_properties[“group_names”] to allow inhomogeneous shaping. i’th entry must be a list of group
names if the i’th constraint_type is “HyperPlane”. Otherwise, None is expected.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[str] | None]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L1166-L1181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>MSONable dictionary representation of the JDFTXStructure.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id0">
<span class="sig-name descname"><span class="pre">constraint_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id1">
<span class="sig-name descname"><span class="pre">constraint_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.from_dict">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L1183-L1196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get JDFTXStructure from dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>params</strong> (<em>dict</em>) – Serialized JDFTXStructure.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXStructure object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure">JDFTXStructure</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.from_file">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure"><span class="pre">JDFTXStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L999-L1009"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.from_file" title="Link to this definition"></a></dt>
<dd><p>Read JDFTXStructure from file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to read from.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXStructure object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure">JDFTXStructure</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.from_jdftxinfile">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_jdftxinfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">jdftxinfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure"><span class="pre">JDFTXStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L1011-L1072"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.from_jdftxinfile" title="Link to this definition"></a></dt>
<dd><p>Get JDFTXStructure from JDFTXInfile.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>jdftxinfile</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – JDFTXInfile object.</p></li>
<li><p><strong>sort_structure</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to sort the structure. Useful if species are not grouped properly
together as JDFTx output will have species sorted.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXStructure object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure">JDFTXStructure</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.from_str">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure"><span class="pre">JDFTXStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L987-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.from_str" title="Link to this definition"></a></dt>
<dd><p>Read JDFTXStructure from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> (<em>str</em>) – String to read from.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created JDFTXStructure object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure">JDFTXStructure</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.get_str">
<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">in_cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L1074-L1151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.get_str" title="Link to this definition"></a></dt>
<dd><p>Return a string to be written as JDFTXInfile tags.</p>
<p>Allows extra options as compared to calling str(JDFTXStructure) directly.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>in_cart_coords</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether coordinates are output in direct or Cartesian.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Representation of JDFTXInfile structure tags.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id2">
<span class="sig-name descname"><span class="pre">hyperplane_group_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.natoms">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.natoms" title="Link to this definition"></a></dt>
<dd><p>Return number of atoms.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Number of sites.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id3">
<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id4">
<span class="sig-name descname"><span class="pre">sort_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id5">
<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id6">
<span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id7">
<span class="sig-name descname"><span class="pre">write_cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.JDFTXStructure.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L1153-L1164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.JDFTXStructure.write_file" title="Link to this definition"></a></dt>
<dd><p>Write JDFTXStructure to a file.</p>
<p>The supported kwargs are the same as those for the JDFTXStructure.get_str method and are passed through
directly.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – Filename to write to.</p></li>
<li><p><strong>**kwargs</strong> – Kwargs to pass to JDFTXStructure.get_str.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.inputs.selective_dynamics_site_prop_to_jdftx_interpretable">
<span class="sig-name descname"><span class="pre">selective_dynamics_site_prop_to_jdftx_interpretable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ArrayLike</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/inputs.py#L860-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.inputs.selective_dynamics_site_prop_to_jdftx_interpretable" title="Link to this definition"></a></dt>
<dd><p>Convert selective dynamics site property to JDFTX interpretable format.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>selective_dynamics</strong> (<em>list</em><em>[</em><em>list</em><em>[</em><em>bool</em><em>]</em><em>]</em>) – Selective dynamics site property.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>JDFTX interpretable format of selective dynamics.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ArrayLike</p>
</dd>
</dl>
</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.jdftxinfile_default_inputs">
<span id="pymatgen-io-jdftx-jdftxinfile-default-inputs-module"></span><h2>pymatgen.io.jdftx.jdftxinfile_default_inputs module<a class="headerlink" href="#module-pymatgen.io.jdftx.jdftxinfile_default_inputs" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.jdftx.jdftxinfile_master_format">
<span id="pymatgen-io-jdftx-jdftxinfile-master-format-module"></span><h2>pymatgen.io.jdftx.jdftxinfile_master_format module<a class="headerlink" href="#module-pymatgen.io.jdftx.jdftxinfile_master_format" title="Link to this heading"></a></h2>
<p>Master list of AbstractTag-type objects for JDFTx input file generation.</p>
<p>This module contains;
- MASTER_TAG_LIST: a dictionary mapping tag categories to dictionaries mapping</p>
<blockquote>
<div><p>tag names to AbstractTag-type objects.</p>
</div></blockquote>
<ul class="simple">
<li><dl class="simple">
<dt>get_tag_object: a function that returns an AbstractTag-type object from</dt><dd><p>MASTER_TAG_LIST given a tag name.</p>
</dd>
</dl>
</li>
</ul>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxinfile_master_format.get_dump_tag_container">
<span class="sig-name descname"><span class="pre">get_dump_tag_container</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.DumpTagContainer" title="pymatgen.io.jdftx.generic_tags.DumpTagContainer"><span class="pre">DumpTagContainer</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxinfile_master_format.py#L1394-L1407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxinfile_master_format.get_dump_tag_container" title="Link to this definition"></a></dt>
<dd><p>Initialize a dump tag container.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The dump tag container.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.DumpTagContainer" title="pymatgen.io.jdftx.generic_tags.DumpTagContainer">DumpTagContainer</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxinfile_master_format.get_tag_object">
<span class="sig-name descname"><span class="pre">get_tag_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><span class="pre">AbstractTag</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxinfile_master_format.py#L1426-L1435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxinfile_master_format.get_tag_object" title="Link to this definition"></a></dt>
<dd><p>Get the tag object for a given tag name.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tag</strong> (<em>str</em>) – The tag name.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag">AbstractTag</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxinfile_master_format.get_tag_object_on_val">
<span class="sig-name descname"><span class="pre">get_tag_object_on_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag"><span class="pre">AbstractTag</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxinfile_master_format.py#L1438-L1454"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxinfile_master_format.get_tag_object_on_val" title="Link to this definition"></a></dt>
<dd><p>Get the tag object for a given tag name.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tag</strong> (<em>str</em>) – The tag name.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The tag object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.generic_tags.AbstractTag" title="pymatgen.io.jdftx.generic_tags.AbstractTag">AbstractTag</a></p>
</dd>
</dl>
</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.jdftxinfile_ref_options">
<span id="pymatgen-io-jdftx-jdftxinfile-ref-options-module"></span><h2>pymatgen.io.jdftx.jdftxinfile_ref_options module<a class="headerlink" href="#module-pymatgen.io.jdftx.jdftxinfile_ref_options" title="Link to this heading"></a></h2>
<p>Module for containing reference data for JDFTx tags.</p>
<p>This module contains reference data for JDFTx tags, such as valid options for
functionals, pseudopotentials, etc.</p>
</section>
<section id="module-pymatgen.io.jdftx.jdftxoutfileslice">
<span id="pymatgen-io-jdftx-jdftxoutfileslice-module"></span><h2>pymatgen.io.jdftx.jdftxoutfileslice module<a class="headerlink" href="#module-pymatgen.io.jdftx.jdftxoutfileslice" title="Link to this heading"></a></h2>
<p>JDFTx Outfile Slice Class.</p>
<p>This module defines the JDFTxOutfileSlice class, which is used to read and
process a JDFTx out file.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JDFTXOutfileSlice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prefix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jstrucs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures" title="pymatgen.io.jdftx.joutstructures.JOutStructures"><span class="pre">JOutStructures</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jsettings_fluid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><span class="pre">JMinSettings</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jsettings_electronic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><span class="pre">JMinSettings</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jsettings_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><span class="pre">JMinSettings</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jsettings_ionic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><span class="pre">JMinSettings</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_initial</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_final</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fftgrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optical_egap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">homo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">homo_filling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lumo_filling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_metal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">etype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broadening_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broadening</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kgrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncation_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncation_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pwcut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rhocut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">semicore_electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_electrons_uncharged</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">semicore_electrons_uncharged</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_electrons_uncharged</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_elements_int</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spintype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_coords_initial</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_coords_final</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_solvation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fluid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_gc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_bgw</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_eigstats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_parsable_pseudo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_total_electrons_backup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_mu_backup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">converged</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">electronic_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eopt_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elecmindata</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="pymatgen.io.jdftx.jelstep.JElSteps"><span class="pre">JElSteps</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grad_k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_magneticmoment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tot_magneticmoment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_nstep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_grad_k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_linmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vibrational_modes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vibrational_energy_components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxoutfileslice.py#L64-L1330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A class to read and process a slice of a JDFTx out file.</p>
<p>A class to read and process a slice of a JDFTx out file, where a “slice” is a segment of an out file corresponding
to a single call of JDFTx.</p>
<dl class="py method">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">from_out_slice(text</span></span></dt>
<dd><p>list[str]): Read slice of out file into a JDFTXOutfileSlice instance.</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.prefix">
<span class="sig-name descname"><span class="pre">prefix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.prefix" title="Link to this definition"></a></dt>
<dd><p>Prefix of dump files for JDFTx calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jstrucs">
<span class="sig-name descname"><span class="pre">jstrucs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jstrucs" title="Link to this definition"></a></dt>
<dd><p>JOutStructures instance containing intermediate structures. Holds a “slices”
attribute, which is a list of JOutStructure instances. (A JOutStructure instance functions as a Structure
object, along with a JElSteps instance (stored as elecmindata) and other JDFTx-calculation-specific data.)</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures" title="pymatgen.io.jdftx.joutstructures.JOutStructures">JOutStructures</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_fluid">
<span class="sig-name descname"><span class="pre">jsettings_fluid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_fluid" title="Link to this definition"></a></dt>
<dd><p>JMinSettings instance containing fluid optimization settings.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings">JMinSettings</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_electronic">
<span class="sig-name descname"><span class="pre">jsettings_electronic</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_electronic" title="Link to this definition"></a></dt>
<dd><p>JMinSettings instance containing electronic optimization settings.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings">JMinSettings</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_lattice">
<span class="sig-name descname"><span class="pre">jsettings_lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_lattice" title="Link to this definition"></a></dt>
<dd><p>JMinSettings instance containing lattice optimization settings.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings">JMinSettings</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_ionic">
<span class="sig-name descname"><span class="pre">jsettings_ionic</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_ionic" title="Link to this definition"></a></dt>
<dd><p>JMinSettings instance containing ionic optimization settings.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings">JMinSettings</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.xc_func">
<span class="sig-name descname"><span class="pre">xc_func</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.xc_func" title="Link to this definition"></a></dt>
<dd><p>Exchange-correlation functional used in the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_initial">
<span class="sig-name descname"><span class="pre">lattice_initial</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_initial" title="Link to this definition"></a></dt>
<dd><p>Initial lattice matrix in Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_final">
<span class="sig-name descname"><span class="pre">lattice_final</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_final" title="Link to this definition"></a></dt>
<dd><p>Final lattice matrix in Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice">
<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice" title="Link to this definition"></a></dt>
<dd><p>Current lattice matrix in Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.a">
<span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.a" title="Link to this definition"></a></dt>
<dd><p>Lattice parameter a in Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.b">
<span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.b" title="Link to this definition"></a></dt>
<dd><p>Lattice parameter b in Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.c">
<span class="sig-name descname"><span class="pre">c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.c" title="Link to this definition"></a></dt>
<dd><p>Lattice parameter c in Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fftgrid">
<span class="sig-name descname"><span class="pre">fftgrid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fftgrid" title="Link to this definition"></a></dt>
<dd><p>Shape of FFT grid used in calculation (3 integers).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt">
<span class="sig-name descname"><span class="pre">geom_opt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt" title="Link to this definition"></a></dt>
<dd><p>True if geometric (lattice or ionic) optimization was performed.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt_type">
<span class="sig-name descname"><span class="pre">geom_opt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt_type" title="Link to this definition"></a></dt>
<dd><p>Type of geometric optimization performed (lattice or ionic, where lattice implies
ionic as well unless geometry was given in direct coordinates).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.efermi" title="Link to this definition"></a></dt>
<dd><p>Fermi energy in eV (may be None if eigstats are not dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.egap">
<span class="sig-name descname"><span class="pre">egap</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.egap" title="Link to this definition"></a></dt>
<dd><p>Band gap in eV (None if eigstats are not dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emin">
<span class="sig-name descname"><span class="pre">emin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emin" title="Link to this definition"></a></dt>
<dd><p>Minimum energy in eV (None if eigstats are not dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emax">
<span class="sig-name descname"><span class="pre">emax</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emax" title="Link to this definition"></a></dt>
<dd><p>Maximum energy in eV (None if eigstats are not dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo">
<span class="sig-name descname"><span class="pre">homo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo" title="Link to this definition"></a></dt>
<dd><p>Energy of last band-state before Fermi level (acronym for Highest Occupied Molecular
Orbital, even though these are not molecular orbitals and this state may not be entirely occupied)
(None if eigstats are not dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo">
<span class="sig-name descname"><span class="pre">lumo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo" title="Link to this definition"></a></dt>
<dd><p>Energy of first band-state after Fermi level (acronym for Lowest Unoccupied Molecular
Orbital, even though these are not molecular orbitals, and this state may not be entirely unoccupied)
(None if eigstats are not dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo_filling">
<span class="sig-name descname"><span class="pre">homo_filling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo_filling" title="Link to this definition"></a></dt>
<dd><p>Filling of “homo” band-state as calculated within this class object from the homo
energy, Fermi level, electronic broadening type and electronic broadening parameter. (None if eigstats are
not dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo_filling">
<span class="sig-name descname"><span class="pre">lumo_filling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo_filling" title="Link to this definition"></a></dt>
<dd><p>Filling of “lumo” band-state as calculated within this class object from the homo
energy, Fermi level, electronic broadening type and electronic broadening parameter. (None if eigstats are
not dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_metal">
<span class="sig-name descname"><span class="pre">is_metal</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_metal" title="Link to this definition"></a></dt>
<dd><p>True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an
arbitrary tolerance of 0.01 (ie 1 - 0.015 and 0.012 for homo/lumo fillings would be metallic, while 1-0.001
and 0 would not be). (Only available if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.etype">
<span class="sig-name descname"><span class="pre">etype</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.etype" title="Link to this definition"></a></dt>
<dd><p>String representation of total energy-type of system. Commonly “G” (grand-canonical
potential) for GC calculations, and “F” for canonical (fixed electron count) calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening_type">
<span class="sig-name descname"><span class="pre">broadening_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening_type" title="Link to this definition"></a></dt>
<dd><p>Type of broadening for electronic filling about Fermi-level requested. Either “Fermi”,
“Cold”, “MP1”, or “Gauss”.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening">
<span class="sig-name descname"><span class="pre">broadening</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening" title="Link to this definition"></a></dt>
<dd><p>Magnitude of broadening for electronic filling.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.kgrid">
<span class="sig-name descname"><span class="pre">kgrid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.kgrid" title="Link to this definition"></a></dt>
<dd><p>Shape of k-point grid used in calculation. (equivalent to k-point folding).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_type">
<span class="sig-name descname"><span class="pre">truncation_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_type" title="Link to this definition"></a></dt>
<dd><p>Type of coulomb truncation used to prevent interaction between periodic images along
certain directions. “periodic” means no coulomb truncation was used.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_radius">
<span class="sig-name descname"><span class="pre">truncation_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_radius" title="Link to this definition"></a></dt>
<dd><p>If spherical truncation_type, this is the radius of the coulomb truncation
sphere.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pwcut">
<span class="sig-name descname"><span class="pre">pwcut</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pwcut" title="Link to this definition"></a></dt>
<dd><p>The plane-wave cutoff energy in Hartrees used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.rhocut">
<span class="sig-name descname"><span class="pre">rhocut</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.rhocut" title="Link to this definition"></a></dt>
<dd><p>The density cutoff energy in Hartrees used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pp_type">
<span class="sig-name descname"><span class="pre">pp_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pp_type" title="Link to this definition"></a></dt>
<dd><p>The pseudopotential library used in the most recent JDFTx call. Currently only “GBRV” and “SG15”
are supported by this output parser.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons">
<span class="sig-name descname"><span class="pre">total_electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons" title="Link to this definition"></a></dt>
<dd><p>The total number of electrons in the most recent JDFTx call (redundant to nelectrons).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons">
<span class="sig-name descname"><span class="pre">semicore_electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons" title="Link to this definition"></a></dt>
<dd><p>The number of semicore electrons in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons">
<span class="sig-name descname"><span class="pre">valence_electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons" title="Link to this definition"></a></dt>
<dd><p>The number of valence electrons in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons_uncharged">
<span class="sig-name descname"><span class="pre">total_electrons_uncharged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons_uncharged" title="Link to this definition"></a></dt>
<dd><p>The total number of electrons in the most recent JDFTx call, uncorrected for
charge. (ie total_electrons + charge).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons_uncharged">
<span class="sig-name descname"><span class="pre">semicore_electrons_uncharged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons_uncharged" title="Link to this definition"></a></dt>
<dd><p>The number of semicore electrons in the most recent JDFTx call, uncorrected
for charge. (ie semicore_electrons + charge).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons_uncharged">
<span class="sig-name descname"><span class="pre">valence_electrons_uncharged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons_uncharged" title="Link to this definition"></a></dt>
<dd><p>The number of valence electrons in the most recent JDFTx call, uncorrected
for charge. (ie valence_electrons + charge).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nbands">
<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nbands" title="Link to this definition"></a></dt>
<dd><p>The number of bands used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements">
<span class="sig-name descname"><span class="pre">atom_elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements" title="Link to this definition"></a></dt>
<dd><p>The list of each ion’s element symbol in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements_int">
<span class="sig-name descname"><span class="pre">atom_elements_int</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements_int" title="Link to this definition"></a></dt>
<dd><p>The list of ion’s atomic numbers in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_types">
<span class="sig-name descname"><span class="pre">atom_types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_types" title="Link to this definition"></a></dt>
<dd><p>Non-repeating list of each ion’s element symbol in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.spintype">
<span class="sig-name descname"><span class="pre">spintype</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.spintype" title="Link to this definition"></a></dt>
<dd><p>The spin type used in the most recent JDFTx call. Options are “none”, “collinear”.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nspin">
<span class="sig-name descname"><span class="pre">nspin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nspin" title="Link to this definition"></a></dt>
<dd><p>The number of spins used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nat">
<span class="sig-name descname"><span class="pre">nat</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nat" title="Link to this definition"></a></dt>
<dd><p>The number of atoms in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_initial">
<span class="sig-name descname"><span class="pre">atom_coords_initial</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_initial" title="Link to this definition"></a></dt>
<dd><p>The initial atomic coordinates of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[float]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_final">
<span class="sig-name descname"><span class="pre">atom_coords_final</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_final" title="Link to this definition"></a></dt>
<dd><p>The final atomic coordinates of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[float]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords">
<span class="sig-name descname"><span class="pre">atom_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords" title="Link to this definition"></a></dt>
<dd><p>The atomic coordinates of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[float]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_solvation">
<span class="sig-name descname"><span class="pre">has_solvation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_solvation" title="Link to this definition"></a></dt>
<dd><p>True if the most recent JDFTx call included a solvation calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fluid">
<span class="sig-name descname"><span class="pre">fluid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fluid" title="Link to this definition"></a></dt>
<dd><p>The fluid used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_gc">
<span class="sig-name descname"><span class="pre">is_gc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_gc" title="Link to this definition"></a></dt>
<dd><p>True if the most recent slice is a grand canonical calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_bgw">
<span class="sig-name descname"><span class="pre">is_bgw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_bgw" title="Link to this definition"></a></dt>
<dd><p>True if data must be usable for a BerkeleyGW calculation (user-set).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_eigstats">
<span class="sig-name descname"><span class="pre">has_eigstats</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_eigstats" title="Link to this definition"></a></dt>
<dd><p>True if eigstats were dumped in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_parsable_pseudo">
<span class="sig-name descname"><span class="pre">has_parsable_pseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_parsable_pseudo" title="Link to this definition"></a></dt>
<dd><p>True if the most recent JDFTx call used a pseudopotential that can be parsed by this
output parser. Options are currently “GBRV” and “SG15”.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl>
<dt>Properties:</dt><dd><p>t_s (float | None): The total time in seconds for the calculation.
converged (bool | None): True if calculation converged.
trajectory (Trajectory): pymatgen Trajectory object containing intermediate Structure’s of outfile slice</p>
<blockquote>
<div><p>calculation.</p>
</div></blockquote>
<p>electronic_output (dict): Dictionary with all relevant electronic information dumped from an eigstats log.
structure (Structure): Calculation result as pymatgen Structure.
initial_structure (Structure): Initial structure of the calculation, as read from inputs portion of out file.
eopt_type (str | None): eopt_type from most recent JOutStructure.
elecmindata (JElSteps): elecmindata from most recent JOutStructure.
stress (np.ndarray | None): Stress tensor from most recent JOutStructure in units eV/Ang^3.
strain (np.ndarray | None): Strain tensor from most recent JOutStructure (unitless).
nstep (int | None): (geometric) nstep from most recent JOutStructure.
e (float | None): Energy of system “etype” from most recent JOutStructure.
grad_k (float): The final norm of the preconditioned gradient for geometric optimization of the most recent</p>
<blockquote>
<div><p>JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient).
(written as “<a href="#id8"><span class="problematic" id="id9">|</span></a>grad|_K” in JDFTx output).</p>
</div></blockquote>
<p>alpha (float): The step size of the final geometric step in the most recent JDFTx call.
linmin (float): The final normalized projection of the geometric step direction onto the gradient for the most</p>
<blockquote>
<div><p>recent JDFTx call.</p>
</div></blockquote>
<p>abs_magneticmoment (float | None): The absolute magnetic moment of the most recent JDFTx call.
tot_magneticmoment (float | None): The total magnetic moment of the most recent JDFTx call.
mu (float): The Fermi energy of the most recent JDFTx call.
elec_e (float): The final energy of the most recent electronic optimization step.
elec_nstep (int): The number of electronic optimization steps in the most recent JDFTx call.
elec_grad_k (float): The final norm of the preconditioned gradient for electronic optimization of the most</p>
<blockquote>
<div><p>recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient).
(written as “<a href="#id10"><span class="problematic" id="id11">|</span></a>grad|_K” in JDFTx output).</p>
</div></blockquote>
<p>elec_alpha (float): The step size of the final electronic step in the most recent JDFTx call.
elec_linmin (float): The final normalized projection of the electronic step direction onto the gradient for the</p>
<blockquote>
<div><p>most recent JDFTx call.</p>
</div></blockquote>
</dd>
<dt>Magic Methods:</dt><dd><dl class="simple">
<dt>__getattr__(name: str) -&gt; Any: Overwrite of default __getattr__ method to allow for reference of un-defined</dt><dd><p>attributes to the “jstrucs” class field. This referring behavior is ideally never used as (currently) all
referrable attributes are defined properties, but is included to prevent errors in the case of future
changes.</p>
</dd>
</dl>
<p>__str__() -&gt; str: Return a string representation of the class instance using pprint module.
__repr__() -&gt; str: Create string representation of the class instance. Overwritten from default behavior for</p>
<blockquote>
<div><p>dataclass so that properties are included in the string, and verbose attributes with redundant information
are trimmed.</p>
</div></blockquote>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id12">
<span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.abs_magneticmoment">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.abs_magneticmoment" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.alpha">
<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.alpha" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxoutfileslice.py#L1283-L1296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.as_dict" title="Link to this definition"></a></dt>
<dd><p>Convert dataclass to dictionary representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>JDFTXOutfileSlice in dictionary format.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id13">
<span class="sig-name descname"><span class="pre">atom_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id14">
<span class="sig-name descname"><span class="pre">atom_coords_final</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id15">
<span class="sig-name descname"><span class="pre">atom_coords_initial</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id16">
<span class="sig-name descname"><span class="pre">atom_elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id17">
<span class="sig-name descname"><span class="pre">atom_elements_int</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id17" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id18">
<span class="sig-name descname"><span class="pre">atom_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id18" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id19">
<span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id19" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id20">
<span class="sig-name descname"><span class="pre">broadening</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id20" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id21">
<span class="sig-name descname"><span class="pre">broadening_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id21" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id22">
<span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id22" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.constant_lattice">
<span class="sig-name descname"><span class="pre">constant_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.constant_lattice" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.converged">
<span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.converged" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.determine_is_metal">
<span class="sig-name descname"><span class="pre">determine_is_metal</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxoutfileslice.py#L1149-L1164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.determine_is_metal" title="Link to this definition"></a></dt>
<dd><p>Determine if the system is a metal based on the fillings of homo and lumo.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>True if system is metallic.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.e">
<span class="sig-name descname"><span class="pre">e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.e" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id23">
<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id23" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id24">
<span class="sig-name descname"><span class="pre">egap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id24" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_alpha">
<span class="sig-name descname"><span class="pre">elec_alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_alpha" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_e">
<span class="sig-name descname"><span class="pre">elec_e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_e" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_grad_k">
<span class="sig-name descname"><span class="pre">elec_grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_grad_k" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_linmin">
<span class="sig-name descname"><span class="pre">elec_linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_linmin" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_nstep">
<span class="sig-name descname"><span class="pre">elec_nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_nstep" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elecmindata">
<span class="sig-name descname"><span class="pre">elecmindata</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="pymatgen.io.jdftx.jelstep.JElSteps"><span class="pre">JElSteps</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elecmindata" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.electronic_output">
<span class="sig-name descname"><span class="pre">electronic_output</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.electronic_output" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id25">
<span class="sig-name descname"><span class="pre">emax</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id25" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id26">
<span class="sig-name descname"><span class="pre">emin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id26" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.eopt_type">
<span class="sig-name descname"><span class="pre">eopt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.eopt_type" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id27">
<span class="sig-name descname"><span class="pre">etype</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id27" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id28">
<span class="sig-name descname"><span class="pre">fftgrid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id28" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id29">
<span class="sig-name descname"><span class="pre">fluid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id29" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.forces">
<span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.forces" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id30">
<span class="sig-name descname"><span class="pre">geom_opt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id30" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id31">
<span class="sig-name descname"><span class="pre">geom_opt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id31" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.grad_k">
<span class="sig-name descname"><span class="pre">grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.grad_k" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id32">
<span class="sig-name descname"><span class="pre">has_eigstats</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id32" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id33">
<span class="sig-name descname"><span class="pre">has_parsable_pseudo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id33" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id34">
<span class="sig-name descname"><span class="pre">has_solvation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id34" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id35">
<span class="sig-name descname"><span class="pre">homo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id35" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id36">
<span class="sig-name descname"><span class="pre">homo_filling</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id36" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.initial_structure">
<span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.initial_structure" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id37">
<span class="sig-name descname"><span class="pre">is_bgw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id37" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id38">
<span class="sig-name descname"><span class="pre">is_gc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id38" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id39">
<span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id39" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id40">
<span class="sig-name descname"><span class="pre">jsettings_electronic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><span class="pre">JMinSettings</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id40" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id41">
<span class="sig-name descname"><span class="pre">jsettings_fluid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><span class="pre">JMinSettings</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id41" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id42">
<span class="sig-name descname"><span class="pre">jsettings_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><span class="pre">JMinSettings</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id42" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id43">
<span class="sig-name descname"><span class="pre">jsettings_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><span class="pre">JMinSettings</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id43" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id44">
<span class="sig-name descname"><span class="pre">jstrucs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures" title="pymatgen.io.jdftx.joutstructures.JOutStructures"><span class="pre">JOutStructures</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id44" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id45">
<span class="sig-name descname"><span class="pre">kgrid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id45" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id46">
<span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id46" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id47">
<span class="sig-name descname"><span class="pre">lattice_final</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id47" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id48">
<span class="sig-name descname"><span class="pre">lattice_initial</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id48" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.linmin">
<span class="sig-name descname"><span class="pre">linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.linmin" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id49">
<span class="sig-name descname"><span class="pre">lumo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id49" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id50">
<span class="sig-name descname"><span class="pre">lumo_filling</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id50" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.mu">
<span class="sig-name descname"><span class="pre">mu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.mu" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id51">
<span class="sig-name descname"><span class="pre">nat</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id51" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id52">
<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id52" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id53">
<span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id53" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nstep">
<span class="sig-name descname"><span class="pre">nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nstep" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.optical_egap">
<span class="sig-name descname"><span class="pre">optical_egap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.optical_egap" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.parsable_pseudos">
<span class="sig-name descname"><span class="pre">parsable_pseudos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">['GBRV',</span> <span class="pre">'SG15']</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.parsable_pseudos" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id54">
<span class="sig-name descname"><span class="pre">pp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id54" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id55">
<span class="sig-name descname"><span class="pre">prefix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id55" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id56">
<span class="sig-name descname"><span class="pre">pwcut</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id56" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id57">
<span class="sig-name descname"><span class="pre">rhocut</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id57" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id58">
<span class="sig-name descname"><span class="pre">semicore_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id58" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id59">
<span class="sig-name descname"><span class="pre">semicore_electrons_uncharged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id59" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id60">
<span class="sig-name descname"><span class="pre">spintype</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id60" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.strain">
<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.strain" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.stress">
<span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.stress" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.structure" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.t_s">
<span class="sig-name descname"><span class="pre">t_s</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.t_s" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.to_dict">
<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../../../.venv/lib/python3.11/site-packages/monty/dev.py#L1298-L1300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.to_dict" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.to_jdftxinfile">
<span class="sig-name descname"><span class="pre">to_jdftxinfile</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxoutfileslice.py#L1249-L1265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.to_jdftxinfile" title="Link to this definition"></a></dt>
<dd><p>Convert the JDFTXOutfile object to a JDFTXInfile object with the most recent structure.
If the input structure is desired, simply fetch JDFTXOutfile.infile</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A JDFTXInfile object representing the input parameters of the JDFTXOutfile.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.tot_magneticmoment">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.tot_magneticmoment" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id61">
<span class="sig-name descname"><span class="pre">total_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id61" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id62">
<span class="sig-name descname"><span class="pre">total_electrons_uncharged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id62" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.trajectory">
<span class="sig-name descname"><span class="pre">trajectory</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.trajectory" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id63">
<span class="sig-name descname"><span class="pre">truncation_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id63" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id64">
<span class="sig-name descname"><span class="pre">truncation_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id64" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id65">
<span class="sig-name descname"><span class="pre">valence_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id65" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id66">
<span class="sig-name descname"><span class="pre">valence_electrons_uncharged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id66" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.vibrational_energy_components">
<span class="sig-name descname"><span class="pre">vibrational_energy_components</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.vibrational_energy_components" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.vibrational_modes">
<span class="sig-name descname"><span class="pre">vibrational_modes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.vibrational_modes" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxoutfileslice.py#L1275-L1281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.write" title="Link to this definition"></a></dt>
<dd><p>Return an error.</p>
<dl class="field-list simple">
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>NotImplementedError</strong> – There is no need to write a JDFTx out file.</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id67">
<span class="sig-name descname"><span class="pre">xc_func</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jdftxoutfileslice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id67" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jdftxoutfileslice.get_pseudo_read_section_bounds">
<span class="sig-name descname"><span class="pre">get_pseudo_read_section_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jdftxoutfileslice.py#L1344-L1362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jdftxoutfileslice.get_pseudo_read_section_bounds" title="Link to this definition"></a></dt>
<dd><p>Get the boundary line numbers for the pseudopotential read section.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>text</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Output of read_file for out file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of line numbers for the pseudopotential read sections.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[int]]</p>
</dd>
</dl>
</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.jelstep">
<span id="pymatgen-io-jdftx-jelstep-module"></span><h2>pymatgen.io.jdftx.jelstep module<a class="headerlink" href="#module-pymatgen.io.jdftx.jelstep" title="Link to this heading"></a></h2>
<p>Module for parsing single SCF step from JDFTx.</p>
<p>This module contains the JElStep class for parsing single SCF step from a JDFTx out file.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JElStep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opt_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">etype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grad_k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelectrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_magneticmoment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tot_magneticmoment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subspacerotationadjust</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">converged</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">converged_reason</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jelstep.py#L24-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Electronic minimization data for a single SCF step.</p>
<p>Class object for storing logged electronic minimization data for a single
SCF step.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.opt_type">
<span class="sig-name descname"><span class="pre">opt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.opt_type" title="Link to this definition"></a></dt>
<dd><p>The type of electronic minimization step
(almost always ElecMinimize).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.etype">
<span class="sig-name descname"><span class="pre">etype</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.etype" title="Link to this definition"></a></dt>
<dd><p>The type of energy component (G, F, or Etot).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.nstep">
<span class="sig-name descname"><span class="pre">nstep</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.nstep" title="Link to this definition"></a></dt>
<dd><p>The SCF step number.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.e">
<span class="sig-name descname"><span class="pre">e</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.e" title="Link to this definition"></a></dt>
<dd><p>The total electronic energy in eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.grad_k">
<span class="sig-name descname"><span class="pre">grad_k</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.grad_k" title="Link to this definition"></a></dt>
<dd><p>The gradient of the Kohn-Sham energy (along the
line minimization direction).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.alpha">
<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.alpha" title="Link to this definition"></a></dt>
<dd><p>The step length.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.linmin">
<span class="sig-name descname"><span class="pre">linmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.linmin" title="Link to this definition"></a></dt>
<dd><p>Normalized line minimization direction / energy
gradient projection (-1 for perfectly opposite, 1 for perfectly aligned).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.t_s">
<span class="sig-name descname"><span class="pre">t_s</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.t_s" title="Link to this definition"></a></dt>
<dd><p>Time elapsed from beginning of JDFTx calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.mu">
<span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.mu" title="Link to this definition"></a></dt>
<dd><p>The chemical potential in eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.nelectrons">
<span class="sig-name descname"><span class="pre">nelectrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.nelectrons" title="Link to this definition"></a></dt>
<dd><p>The number of electrons.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.abs_magneticmoment">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.abs_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The absolute magnetic moment.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.tot_magneticmoment">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.tot_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The total magnetic moment.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.subspacerotationadjust">
<span class="sig-name descname"><span class="pre">subspacerotationadjust</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.subspacerotationadjust" title="Link to this definition"></a></dt>
<dd><p>The subspace rotation adjustment factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id68">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id68" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id69">
<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id69" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jelstep.py#L224-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.as_dict" title="Link to this definition"></a></dt>
<dd><p>Return dictionary representation of JElStep object.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Dictionary representation of JElStep object.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.converged">
<span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.converged" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.converged_reason">
<span class="sig-name descname"><span class="pre">converged_reason</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.converged_reason" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id70">
<span class="sig-name descname"><span class="pre">e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id70" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id71">
<span class="sig-name descname"><span class="pre">etype</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id71" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id72">
<span class="sig-name descname"><span class="pre">grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id72" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id73">
<span class="sig-name descname"><span class="pre">linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id73" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id74">
<span class="sig-name descname"><span class="pre">mu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id74" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id75">
<span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id75" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id76">
<span class="sig-name descname"><span class="pre">nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id76" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id77">
<span class="sig-name descname"><span class="pre">opt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id77" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id78">
<span class="sig-name descname"><span class="pre">subspacerotationadjust</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id78" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id79">
<span class="sig-name descname"><span class="pre">t_s</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id79" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElStep.to_dict">
<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../../../.venv/lib/python3.11/site-packages/monty/dev.py#L239-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElStep.to_dict" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id80">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id80" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JElSteps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opt_type:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">etype:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iter_flag:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">converged:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">converged_reason:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slices:</span> <span class="pre">list[~pymatgen.io.jdftx.jelstep.JElStep]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jelstep.py#L267-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class object for series of SCF steps.</p>
<p>Class object for collecting and storing a series of SCF steps done between
geometric optimization steps.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.opt_type">
<span class="sig-name descname"><span class="pre">opt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.opt_type" title="Link to this definition"></a></dt>
<dd><p>The type of electronic minimization step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.etype">
<span class="sig-name descname"><span class="pre">etype</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.etype" title="Link to this definition"></a></dt>
<dd><p>The type of energy component.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.iter_flag">
<span class="sig-name descname"><span class="pre">iter_flag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.iter_flag" title="Link to this definition"></a></dt>
<dd><p>The flag that indicates the start of a log message for a JDFTx optimization step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.converged">
<span class="sig-name descname"><span class="pre">converged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.converged" title="Link to this definition"></a></dt>
<dd><p>True if the SCF steps converged.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.converged_reason">
<span class="sig-name descname"><span class="pre">converged_reason</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.converged_reason" title="Link to this definition"></a></dt>
<dd><p>The reason for convergence.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.slices">
<span class="sig-name descname"><span class="pre">slices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.slices" title="Link to this definition"></a></dt>
<dd><p>A list of JElStep objects.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep" title="pymatgen.io.jdftx.jelstep.JElStep">JElStep</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.e">
<span class="sig-name descname"><span class="pre">e</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.e" title="Link to this definition"></a></dt>
<dd><p>The total electronic energy in eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.grad_k">
<span class="sig-name descname"><span class="pre">grad_k</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.grad_k" title="Link to this definition"></a></dt>
<dd><p>The gradient of the Kohn-Sham energy (along the
line minimization direction).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.alpha">
<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.alpha" title="Link to this definition"></a></dt>
<dd><p>The step length.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.linmin">
<span class="sig-name descname"><span class="pre">linmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.linmin" title="Link to this definition"></a></dt>
<dd><p>Normalized line minimization direction / energy
gradient projection (-1 for perfectly opposite, 1 for perfectly aligned).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.t_s">
<span class="sig-name descname"><span class="pre">t_s</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.t_s" title="Link to this definition"></a></dt>
<dd><p>Time elapsed from beginning of JDFTx calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.mu">
<span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.mu" title="Link to this definition"></a></dt>
<dd><p>The chemical potential in eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.nelectrons">
<span class="sig-name descname"><span class="pre">nelectrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.nelectrons" title="Link to this definition"></a></dt>
<dd><p>The number of electrons.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.abs_magneticmoment">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.abs_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The absolute magnetic moment.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.tot_magneticmoment">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.tot_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The total magnetic moment.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.subspacerotationadjust">
<span class="sig-name descname"><span class="pre">subspacerotationadjust</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.subspacerotationadjust" title="Link to this definition"></a></dt>
<dd><p>The subspace rotation adjustment factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.nstep">
<span class="sig-name descname"><span class="pre">nstep</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.nstep" title="Link to this definition"></a></dt>
<dd><p>The SCF step number.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id81">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id81" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id82">
<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id82" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jelstep.py#L395-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.as_dict" title="Link to this definition"></a></dt>
<dd><p>Return dictionary representation of JElSteps object.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Dictionary representation of JElSteps object.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id83">
<span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id83" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id84">
<span class="sig-name descname"><span class="pre">converged_reason</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id84" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id85">
<span class="sig-name descname"><span class="pre">e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id85" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id86">
<span class="sig-name descname"><span class="pre">etype</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id86" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id87">
<span class="sig-name descname"><span class="pre">grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id87" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id88">
<span class="sig-name descname"><span class="pre">iter_flag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id88" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id89">
<span class="sig-name descname"><span class="pre">linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id89" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id90">
<span class="sig-name descname"><span class="pre">mu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id90" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id91">
<span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id91" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id92">
<span class="sig-name descname"><span class="pre">nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id92" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id93">
<span class="sig-name descname"><span class="pre">opt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id93" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id94">
<span class="sig-name descname"><span class="pre">slices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElStep" title="pymatgen.io.jdftx.jelstep.JElStep"><span class="pre">JElStep</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id94" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id95">
<span class="sig-name descname"><span class="pre">subspacerotationadjust</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id95" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id96">
<span class="sig-name descname"><span class="pre">t_s</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id96" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jelstep.JElSteps.to_dict">
<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../../../.venv/lib/python3.11/site-packages/monty/dev.py#L413-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jelstep.JElSteps.to_dict" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id97">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jelstep.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id97" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.jminsettings">
<span id="pymatgen-io-jdftx-jminsettings-module"></span><h2>pymatgen.io.jdftx.jminsettings module<a class="headerlink" href="#module-pymatgen.io.jdftx.jminsettings" title="Link to this heading"></a></h2>
<p>Store generic minimization settings read from a JDFTx out file.</p>
<p>This module contains the JMinSettings class for storing generic minimization
and mutants for storing specific minimization settings read from a JDFTx out
file.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettings">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JMinSettings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jminsettings.py#L15-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Store generic minimization settings read from a JDFTx out file.</p>
<p>Store generic minimization settings read from a JDFTx out file.</p>
<p>Initialize a generic JMinSettings class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>params</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>] </em><em>| </em><em>None</em>) – A dictionary of minimization settings.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettings.params">
<span class="sig-name descname"><span class="pre">params</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jminsettings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettings.params" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JMinSettingsElectronic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jminsettings.py#L40-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><code class="xref py py-class docutils literal notranslate"><span class="pre">JMinSettings</span></code></a></p>
<p>JMInSettings mutant for electronic minimization settings.</p>
<p>A class for storing electronic minimization settings read from a JDFTx out file.</p>
<p>Initialize a generic JMinSettings class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>params</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>] </em><em>| </em><em>None</em>) – A dictionary of minimization settings.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic.start_flag">
<span class="sig-name descname"><span class="pre">start_flag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'electronic-minimize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jminsettings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic.start_flag" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettingsFluid">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JMinSettingsFluid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jminsettings.py#L56-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsFluid" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><code class="xref py py-class docutils literal notranslate"><span class="pre">JMinSettings</span></code></a></p>
<p>JMInSettings mutant for fluid minimization settings.</p>
<p>A class for storing fluid minimization settings read from a JDFTx out file.</p>
<p>Initialize a generic JMinSettings class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>params</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>] </em><em>| </em><em>None</em>) – A dictionary of minimization settings.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettingsFluid.start_flag">
<span class="sig-name descname"><span class="pre">start_flag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'fluid-minimize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jminsettings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsFluid.start_flag" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettingsIonic">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JMinSettingsIonic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jminsettings.py#L88-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsIonic" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><code class="xref py py-class docutils literal notranslate"><span class="pre">JMinSettings</span></code></a></p>
<p>JMInSettings mutant for ionic minimization settings.</p>
<p>A class for storing ionic minimization settings read from a JDFTx out file.</p>
<p>Initialize a generic JMinSettings class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>params</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>] </em><em>| </em><em>None</em>) – A dictionary of minimization settings.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettingsIonic.start_flag">
<span class="sig-name descname"><span class="pre">start_flag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'ionic-minimize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jminsettings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsIonic.start_flag" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettingsLattice">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JMinSettingsLattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/jminsettings.py#L72-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsLattice" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettings" title="pymatgen.io.jdftx.jminsettings.JMinSettings"><code class="xref py py-class docutils literal notranslate"><span class="pre">JMinSettings</span></code></a></p>
<p>JMInSettings mutant for lattice minimization settings.</p>
<p>A class for storing lattice minimization settings read from a JDFTx out file.</p>
<p>Initialize a generic JMinSettings class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>params</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>] </em><em>| </em><em>None</em>) – A dictionary of minimization settings.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.jminsettings.JMinSettingsLattice.start_flag">
<span class="sig-name descname"><span class="pre">start_flag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lattice-minimize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/jminsettings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsLattice.start_flag" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.joutstructure">
<span id="pymatgen-io-jdftx-joutstructure-module"></span><h2>pymatgen.io.jdftx.joutstructure module<a class="headerlink" href="#module-pymatgen.io.jdftx.joutstructure" title="Link to this heading"></a></h2>
<p>Class object for storing a single JDFTx geometric optimization step.</p>
<p>A mutant of the pymatgen Structure class for flexibility in holding JDFTx.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JOutStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/joutstructure.py#L47-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
<p>Class object for storing a single JDFTx optimization step.</p>
<p>A mutant of the pymatgen Structure class for flexibility in holding JDFTx
optimization data.</p>
<dl class="simple">
<dt>Properties:</dt><dd><p>charges (np.ndarray | None): The Lowdin charges of the atoms in the system.
magnetic_moments (np.ndarray | None): The magnetic moments of the atoms in the system.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.opt_type">
<span class="sig-name descname"><span class="pre">opt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.opt_type" title="Link to this definition"></a></dt>
<dd><p>The type of optimization step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.etype">
<span class="sig-name descname"><span class="pre">etype</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.etype" title="Link to this definition"></a></dt>
<dd><p>The type of energy from the electronic minimization data.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.eopt_type">
<span class="sig-name descname"><span class="pre">eopt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.eopt_type" title="Link to this definition"></a></dt>
<dd><p>The type of electronic minimization step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.emin_flag">
<span class="sig-name descname"><span class="pre">emin_flag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.emin_flag" title="Link to this definition"></a></dt>
<dd><p>The flag that indicates the start of a log message for a JDFTx optimization step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.ecomponents">
<span class="sig-name descname"><span class="pre">ecomponents</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.ecomponents" title="Link to this definition"></a></dt>
<dd><p>The energy components of the system.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.elecmindata">
<span class="sig-name descname"><span class="pre">elecmindata</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elecmindata" title="Link to this definition"></a></dt>
<dd><p>The electronic minimization data.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="pymatgen.io.jdftx.jelstep.JElSteps">JElSteps</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.stress">
<span class="sig-name descname"><span class="pre">stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.stress" title="Link to this definition"></a></dt>
<dd><p>The stress tensor.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.strain">
<span class="sig-name descname"><span class="pre">strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.strain" title="Link to this definition"></a></dt>
<dd><p>The strain tensor.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.nstep">
<span class="sig-name descname"><span class="pre">nstep</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.nstep" title="Link to this definition"></a></dt>
<dd><p>The most recent step number.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.e">
<span class="sig-name descname"><span class="pre">e</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.e" title="Link to this definition"></a></dt>
<dd><p>The total energy of the system.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.grad_k">
<span class="sig-name descname"><span class="pre">grad_k</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.grad_k" title="Link to this definition"></a></dt>
<dd><p>The gradient of the electronic density along the most recent line minimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.alpha">
<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.alpha" title="Link to this definition"></a></dt>
<dd><p>The step size of the most recent SCF step along the line minimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.linmin">
<span class="sig-name descname"><span class="pre">linmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.linmin" title="Link to this definition"></a></dt>
<dd><p>The normalized alignment projection of the electronic energy gradient to the line
minimization direction.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.t_s">
<span class="sig-name descname"><span class="pre">t_s</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.t_s" title="Link to this definition"></a></dt>
<dd><p>The time in seconds for the optimization step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged">
<span class="sig-name descname"><span class="pre">geom_converged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged" title="Link to this definition"></a></dt>
<dd><p>Whether the geometry optimization has converged.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged_reason">
<span class="sig-name descname"><span class="pre">geom_converged_reason</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged_reason" title="Link to this definition"></a></dt>
<dd><p>The reason for geometry optimization convergence.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.line_types">
<span class="sig-name descname"><span class="pre">line_types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.line_types" title="Link to this definition"></a></dt>
<dd><p>The types of lines in a JDFTx out file.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ClassVar[list[str]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.selective_dynamics">
<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.selective_dynamics" title="Link to this definition"></a></dt>
<dd><p>The selective dynamics flags for the atoms in the system.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.mu">
<span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.mu" title="Link to this definition"></a></dt>
<dd><p>The chemical potential (Fermi level) in eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.nelectrons">
<span class="sig-name descname"><span class="pre">nelectrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.nelectrons" title="Link to this definition"></a></dt>
<dd><p>The total number of electrons in the electron density.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.abs_magneticmoment">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.abs_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The absolute magnetic moment of the electron density.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.tot_magneticmoment">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.tot_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The total magnetic moment of the electron density.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.elec_nstep">
<span class="sig-name descname"><span class="pre">elec_nstep</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_nstep" title="Link to this definition"></a></dt>
<dd><p>The most recent electronic step number.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.elec_e">
<span class="sig-name descname"><span class="pre">elec_e</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_e" title="Link to this definition"></a></dt>
<dd><p>The most recent electronic energy.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.elec_grad_k">
<span class="sig-name descname"><span class="pre">elec_grad_k</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_grad_k" title="Link to this definition"></a></dt>
<dd><p>The most recent electronic grad_k.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.elec_alpha">
<span class="sig-name descname"><span class="pre">elec_alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_alpha" title="Link to this definition"></a></dt>
<dd><p>The most recent electronic alpha.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.elec_linmin">
<span class="sig-name descname"><span class="pre">elec_linmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_linmin" title="Link to this definition"></a></dt>
<dd><p>The most recent electronic linmin.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.structure" title="Link to this definition"></a></dt>
<dd><p>The Structure object of the system. (helpful for uses where the JOutStructure
metadata causes issues)</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.is_md">
<span class="sig-name descname"><span class="pre">is_md</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.is_md" title="Link to this definition"></a></dt>
<dd><p>Whether the optimization step is a molecular dynamics step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<p>Create a periodic structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>lattice</strong> – The lattice, either as a pymatgen.core.Lattice or
simply as any 2D array. Each row should correspond to a lattice
vector. e.g. [[10,0,0], [20,10,0], [0,0,30]] specifies a
lattice with lattice vectors [10,0,0], [20,10,0] and [0,0,30].</p></li>
<li><p><strong>species</strong> – <p>List of species on each site. Can take in flexible input,
including:</p>
<ol class="lowerroman simple">
<li><p>A sequence of element / species specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p></li>
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/cartesian coordinates of
each species.</p></li>
<li><p><strong>charge</strong> (<em>float</em>) – overall charge of the structure. Defaults to behavior
in SiteCollection where total charge is the sum of the oxidation
states.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 0.01 Ang apart. Defaults to False.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether to map all sites into the unit cell,
i.e., fractional coords between 0 and 1. Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, e.g. {“magmom”:[5,5,5,5]}. The sequences
have to be the same length as the atomic species and
fractional_coords. Defaults to None for no properties.</p></li>
<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels associated with the sites as a
list of strings, e.g. [‘Li1’, ‘Li2’]. Must have the same
length as the species and fractional coords. Defaults to
None for no labels.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties associated with the whole structure.
Will be serialized when writing the structure to JSON or YAML but is
lost when converting to other formats.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id98">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id98" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id99">
<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id99" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/joutstructure.py#L991-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.as_dict" title="Link to this definition"></a></dt>
<dd><p>Convert the JOutStructure object to a dictionary.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A dictionary representation of the JOutStructure object.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.charges">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.charges" title="Link to this definition"></a></dt>
<dd><p>Return the Lowdin charges.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The Lowdin charges of the atoms in the system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.constraint_types">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">constraint_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.constraint_types" title="Link to this definition"></a></dt>
<dd><p>Return the constraint_types.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The constraint_types of the atoms in the system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[str | None] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.constraint_vectors">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">constraint_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.constraint_vectors" title="Link to this definition"></a></dt>
<dd><p>Return the velocities.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The constraint_vectors of the atoms in the system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[np.ndarray | list[np.ndarray] | None] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id100">
<span class="sig-name descname"><span class="pre">e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id100" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id101">
<span class="sig-name descname"><span class="pre">ecomponents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id101" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id102">
<span class="sig-name descname"><span class="pre">elec_alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id102" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id103">
<span class="sig-name descname"><span class="pre">elec_e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id103" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id104">
<span class="sig-name descname"><span class="pre">elec_grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id104" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id105">
<span class="sig-name descname"><span class="pre">elec_linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id105" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id106">
<span class="sig-name descname"><span class="pre">elec_nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id106" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id107">
<span class="sig-name descname"><span class="pre">elecmindata</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="pymatgen.io.jdftx.jelstep.JElSteps"><span class="pre">JElSteps</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id107" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id108">
<span class="sig-name descname"><span class="pre">emin_flag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id108" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id109">
<span class="sig-name descname"><span class="pre">eopt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id109" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id110">
<span class="sig-name descname"><span class="pre">etype</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id110" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.forces">
<span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.forces" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id111">
<span class="sig-name descname"><span class="pre">geom_converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id111" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id112">
<span class="sig-name descname"><span class="pre">geom_converged_reason</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id112" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id113">
<span class="sig-name descname"><span class="pre">grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id113" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.group_names">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">group_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.group_names" title="Link to this definition"></a></dt>
<dd><p>Return the group_names.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The group_names of the atoms in the system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[list[str] | None] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id114">
<span class="sig-name descname"><span class="pre">is_md</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id114" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.kinetic_stress">
<span class="sig-name descname"><span class="pre">kinetic_stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.kinetic_stress" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id115">
<span class="sig-name descname"><span class="pre">line_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">['emin',</span> <span class="pre">'lattice',</span> <span class="pre">'strain',</span> <span class="pre">'kinetic_stress',</span> <span class="pre">'stress',</span> <span class="pre">'posns',</span> <span class="pre">'forces',</span> <span class="pre">'ecomp',</span> <span class="pre">'lowdin',</span> <span class="pre">'opt']</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id115" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id116">
<span class="sig-name descname"><span class="pre">linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id116" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.magnetic_moments">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magnetic_moments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.magnetic_moments" title="Link to this definition"></a></dt>
<dd><p>Return the magnetic moments.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The magnetic moments of the atoms in the system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id117">
<span class="sig-name descname"><span class="pre">mu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id117" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id118">
<span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id118" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id119">
<span class="sig-name descname"><span class="pre">nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id119" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id120">
<span class="sig-name descname"><span class="pre">opt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id120" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="id121">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selective_dynamics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id121" title="Link to this definition"></a></dt>
<dd><p>Return the selective dynamics.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The selective dynamics of the atoms in the system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[list[int]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id122">
<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id122" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id123">
<span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id123" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id124">
<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id124" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id125">
<span class="sig-name descname"><span class="pre">t_s</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id125" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.thermostat_velocity">
<span class="sig-name descname"><span class="pre">thermostat_velocity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.thermostat_velocity" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.to_dict">
<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../../../.venv/lib/python3.11/site-packages/monty/dev.py#L1007-L1009"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.to_dict" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id126">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.float64</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id126" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructure.JOutStructure.velocities">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructure.JOutStructure.velocities" title="Link to this definition"></a></dt>
<dd><p>Return the velocities.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The velocities of the atoms in the system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[np.ndarray | None] | None</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.joutstructures">
<span id="pymatgen-io-jdftx-joutstructures-module"></span><h2>pymatgen.io.jdftx.joutstructures module<a class="headerlink" href="#module-pymatgen.io.jdftx.joutstructures" title="Link to this heading"></a></h2>
<p>Module for JOutStructures class.</p>
<p>This module contains the JOutStructures class for storing a series of
JOutStructure.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JOutStructures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opt_type:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_converged:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_converged_reason:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_converged:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_converged_reason:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_s:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slices:</span> <span class="pre">list[JOutStructure]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eopt_type:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">etype:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin_flag:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecomponents:</span> <span class="pre">list[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elecmindata:</span> <span class="pre">JElSteps</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress:</span> <span class="pre">NDArray[np.float64]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strain:</span> <span class="pre">NDArray[np.float64]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forces:</span> <span class="pre">NDArray[np.float64]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstep:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grad_k:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linmin:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelectrons:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_magneticmoment:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tot_magneticmoment:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_nstep:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_e:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_grad_k:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_alpha:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elec_linmin:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges:</span> <span class="pre">NDArray[np.float64]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnetic_moments:</span> <span class="pre">NDArray[np.float64]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/joutstructures.py#L60-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Class for storing a series of JStructure objects.</p>
<p>A class for storing a series of JStructure objects.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.out_slice_start_flag">
<span class="sig-name descname"><span class="pre">out_slice_start_flag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.out_slice_start_flag" title="Link to this definition"></a></dt>
<dd><p>The string that marks the beginning of the portion of an out file slice
that contains data for a JOutStructures object.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.opt_type">
<span class="sig-name descname"><span class="pre">opt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.opt_type" title="Link to this definition"></a></dt>
<dd><p>The type of optimization performed on the structures in the JOutStructures object.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged">
<span class="sig-name descname"><span class="pre">geom_converged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged" title="Link to this definition"></a></dt>
<dd><p>Whether the geometry of the last structure in the list has converged.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged_reason">
<span class="sig-name descname"><span class="pre">geom_converged_reason</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged_reason" title="Link to this definition"></a></dt>
<dd><p>The reason the geometry of the last structure in the list has converged.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged">
<span class="sig-name descname"><span class="pre">elec_converged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged" title="Link to this definition"></a></dt>
<dd><p>Whether the electronic density of the last structure in the list has converged.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged_reason">
<span class="sig-name descname"><span class="pre">elec_converged_reason</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged_reason" title="Link to this definition"></a></dt>
<dd><p>The reason the electronic density of the last structure in the list has
converged.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.slices">
<span class="sig-name descname"><span class="pre">slices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.slices" title="Link to this definition"></a></dt>
<dd><p>A list of JOutStructure objects.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure" title="pymatgen.io.jdftx.joutstructure.JOutStructure">JOutStructure</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.eopt_type">
<span class="sig-name descname"><span class="pre">eopt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.eopt_type" title="Link to this definition"></a></dt>
<dd><p>The type of electronic optimization performed on the last structure in the list.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.etype">
<span class="sig-name descname"><span class="pre">etype</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.etype" title="Link to this definition"></a></dt>
<dd><p>String representation of total energy-type of system. Commonly “G”</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">(grand-canonical</span> <span class="pre">potential)</span> <span class="pre">for</span> <span class="pre">GC</span> <span class="pre">calculations,</span> <span class="pre">and</span> <span class="pre">&quot;F&quot;</span> <span class="pre">for</span> <span class="pre">canonical</span></span></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>fixed electron count</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.emin_flag">
<span class="sig-name descname"><span class="pre">emin_flag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.emin_flag" title="Link to this definition"></a></dt>
<dd><p>The flag for the electronic minimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.ecomponents">
<span class="sig-name descname"><span class="pre">ecomponents</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.ecomponents" title="Link to this definition"></a></dt>
<dd><p>The components of the electronic minimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.elecmindata">
<span class="sig-name descname"><span class="pre">elecmindata</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elecmindata" title="Link to this definition"></a></dt>
<dd><p>The electronic minimization data.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="pymatgen.io.jdftx.jelstep.JElSteps">JElSteps</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.stress">
<span class="sig-name descname"><span class="pre">stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.stress" title="Link to this definition"></a></dt>
<dd><p>The stress tensor.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.strain">
<span class="sig-name descname"><span class="pre">strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.strain" title="Link to this definition"></a></dt>
<dd><p>The strain tensor.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.nstep">
<span class="sig-name descname"><span class="pre">nstep</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.nstep" title="Link to this definition"></a></dt>
<dd><p>The number of steps in the optimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.e">
<span class="sig-name descname"><span class="pre">e</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.e" title="Link to this definition"></a></dt>
<dd><p>The total energy.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.grad_k">
<span class="sig-name descname"><span class="pre">grad_k</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.grad_k" title="Link to this definition"></a></dt>
<dd><p>The final norm of the preconditioned gradient for geometric optimization of the most
recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient).
(written as “<a href="#id127"><span class="problematic" id="id128">|</span></a>grad|_K” in JDFTx output).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.alpha">
<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.alpha" title="Link to this definition"></a></dt>
<dd><p>The step size of the final geometric step in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.linmin">
<span class="sig-name descname"><span class="pre">linmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.linmin" title="Link to this definition"></a></dt>
<dd><p>The final normalized projection of the geometric step direction onto the gradient for
the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.abs_magneticmoment">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.abs_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The absolute magnetic moment of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.tot_magneticmoment">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.tot_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The total magnetic moment of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.mu">
<span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.mu" title="Link to this definition"></a></dt>
<dd><p>The Fermi energy of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.elec_e">
<span class="sig-name descname"><span class="pre">elec_e</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_e" title="Link to this definition"></a></dt>
<dd><p>The final energy of the most recent electronic optimization step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.elec_nstep">
<span class="sig-name descname"><span class="pre">elec_nstep</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_nstep" title="Link to this definition"></a></dt>
<dd><p>The number of electronic optimization steps in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.elec_grad_k">
<span class="sig-name descname"><span class="pre">elec_grad_k</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_grad_k" title="Link to this definition"></a></dt>
<dd><p>The final norm of the preconditioned gradient for electronic optimization of the
most recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned
gradient). (written as “<a href="#id129"><span class="problematic" id="id130">|</span></a>grad|_K” in JDFTx output).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.elec_alpha">
<span class="sig-name descname"><span class="pre">elec_alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_alpha" title="Link to this definition"></a></dt>
<dd><p>The step size of the final electronic step in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.elec_linmin">
<span class="sig-name descname"><span class="pre">elec_linmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_linmin" title="Link to this definition"></a></dt>
<dd><p>The final normalized projection of the electronic step direction onto the gradient
for the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.charges">
<span class="sig-name descname"><span class="pre">charges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.charges" title="Link to this definition"></a></dt>
<dd><p>The most recent Lowdin-charges.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray[float] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.magnetic_moments">
<span class="sig-name descname"><span class="pre">magnetic_moments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.magnetic_moments" title="Link to this definition"></a></dt>
<dd><p>The most recent Lowdin-magnetic moments.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray[float] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.selective_dynamics">
<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.selective_dynamics" title="Link to this definition"></a></dt>
<dd><p>The selective dynamics flags for the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int] | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.structure" title="Link to this definition"></a></dt>
<dd><p>Cleaned pymatgen Structure object of final JOutStructure</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.initial_structure">
<span class="sig-name descname"><span class="pre">initial_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.initial_structure" title="Link to this definition"></a></dt>
<dd><p>Cleaned pymatgen Structure object of initial JOutStructure</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a> | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id131">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id131" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id132">
<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id132" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/joutstructures.py#L225-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.as_dict" title="Link to this definition"></a></dt>
<dd><p>Convert the JOutStructures object to a dictionary.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A dictionary representation of the JOutStructures object.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id133">
<span class="sig-name descname"><span class="pre">charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id133" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id134">
<span class="sig-name descname"><span class="pre">e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id134" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id135">
<span class="sig-name descname"><span class="pre">ecomponents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id135" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id136">
<span class="sig-name descname"><span class="pre">elec_alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id136" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id137">
<span class="sig-name descname"><span class="pre">elec_converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id137" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id138">
<span class="sig-name descname"><span class="pre">elec_converged_reason</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id138" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id139">
<span class="sig-name descname"><span class="pre">elec_e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id139" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id140">
<span class="sig-name descname"><span class="pre">elec_grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id140" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id141">
<span class="sig-name descname"><span class="pre">elec_linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id141" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id142">
<span class="sig-name descname"><span class="pre">elec_nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id142" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id143">
<span class="sig-name descname"><span class="pre">elecmindata</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="pymatgen.io.jdftx.jelstep.JElSteps"><span class="pre">JElSteps</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id143" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id144">
<span class="sig-name descname"><span class="pre">emin_flag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id144" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id145">
<span class="sig-name descname"><span class="pre">eopt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id145" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id146">
<span class="sig-name descname"><span class="pre">etype</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id146" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.forces">
<span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.forces" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id147">
<span class="sig-name descname"><span class="pre">geom_converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id147" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id148">
<span class="sig-name descname"><span class="pre">geom_converged_reason</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id148" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id149">
<span class="sig-name descname"><span class="pre">grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id149" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id150">
<span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id150" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id151">
<span class="sig-name descname"><span class="pre">linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id151" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id152">
<span class="sig-name descname"><span class="pre">magnetic_moments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id152" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id153">
<span class="sig-name descname"><span class="pre">mu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id153" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.nelectrons">
<span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.nelectrons" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id154">
<span class="sig-name descname"><span class="pre">nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id154" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id155">
<span class="sig-name descname"><span class="pre">opt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id155" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id156">
<span class="sig-name descname"><span class="pre">out_slice_start_flag</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'--------</span> <span class="pre">Electronic</span> <span class="pre">minimization</span> <span class="pre">-----------'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id156" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id157">
<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id157" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id158">
<span class="sig-name descname"><span class="pre">slices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.jdftx.joutstructure.JOutStructure" title="pymatgen.io.jdftx.joutstructure.JOutStructure"><span class="pre">JOutStructure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id158" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id159">
<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id159" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id160">
<span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.float64</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id160" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id161">
<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id161" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.t_s">
<span class="sig-name descname"><span class="pre">t_s</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.t_s" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.joutstructures.JOutStructures.to_dict">
<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../../../.venv/lib/python3.11/site-packages/monty/dev.py#L244-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.joutstructures.JOutStructures.to_dict" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id162">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/joutstructures.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id162" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.outputs">
<span id="pymatgen-io-jdftx-outputs-module"></span><h2>pymatgen.io.jdftx.outputs module<a class="headerlink" href="#module-pymatgen.io.jdftx.outputs" title="Link to this heading"></a></h2>
<p>JDFTx outputs parsing module.</p>
<p>Module for parsing outputs of JDFTx.</p>
<p>Note: JDFTXOutfile will be moved back to its own module once a more broad outputs
class is written.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JDFTXOutfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slices:</span> <span class="pre">list[~pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice</span> <span class="pre">|</span> <span class="pre">None]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vibrational_modes:</span> <span class="pre">list[dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vibrational_energy_components:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/outputs.py#L451-L815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>JDFTx out file parsing class.</p>
<p>A class to read and process a JDFTx out file.</p>
<dl class="py method">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">from_file(file_path</span></span></dt>
<dd><p>str | Path) -&gt; JDFTXOutfile:
Return JDFTXOutfile object from the path to a JDFTx out file.</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.slices">
<span class="sig-name descname"><span class="pre">slices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.slices" title="Link to this definition"></a></dt>
<dd><p>A list of JDFTXOutfileSlice objects. Each slice corresponds to an individual
call of the JDFTx executable. Subsequent JDFTx calls within the same directory and prefix will append
outputs to the same out file. More than one slice may correspond to restarted calculations, geom + single
point calculations, or optimizations done with 3rd-party wrappers like ASE.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice" title="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice">JDFTXOutfileSlice</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.prefix">
<span class="sig-name descname"><span class="pre">prefix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.prefix" title="Link to this definition"></a></dt>
<dd><p>The prefix of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.jstrucs">
<span class="sig-name descname"><span class="pre">jstrucs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jstrucs" title="Link to this definition"></a></dt>
<dd><p>The JOutStructures object from the most recent JDFTx call. This object contains a
series of JOutStructure objects in its ‘slices’ attribute, each corresponding to a single structure
(multiple iff performing a geometric optimization) as well as convergence data for the structures as a
series.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures" title="pymatgen.io.jdftx.joutstructures.JOutStructures">JOutStructures</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_fluid">
<span class="sig-name descname"><span class="pre">jsettings_fluid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_fluid" title="Link to this definition"></a></dt>
<dd><p>The JMinSettingsFluid object from the most recent JDFTx call. This object
contains only a ‘params’ attribute, which is a dictionary of the input parameters for the fluid
optimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsFluid" title="pymatgen.io.jdftx.jminsettings.JMinSettingsFluid">JMinSettingsFluid</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_electronic">
<span class="sig-name descname"><span class="pre">jsettings_electronic</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_electronic" title="Link to this definition"></a></dt>
<dd><p>The JMinSettingsElectronic object from the most recent JDFTx
call. This object contains only a ‘params’ attribute, which is a dictionary of the input parameters for the
electronic optimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic" title="pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic">JMinSettingsElectronic</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_lattice">
<span class="sig-name descname"><span class="pre">jsettings_lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_lattice" title="Link to this definition"></a></dt>
<dd><p>The JMinSettingsLattice object from the most recent JDFTx call. This
object contains only a ‘params’ attribute, which is a dictionary of the input parameters for the lattice
optimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsLattice" title="pymatgen.io.jdftx.jminsettings.JMinSettingsLattice">JMinSettingsLattice</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_ionic">
<span class="sig-name descname"><span class="pre">jsettings_ionic</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_ionic" title="Link to this definition"></a></dt>
<dd><p>The JMinSettingsIonic object from the most recent JDFTx call. This object
contains only a ‘params’ attribute, which is a dictionary of the input parameters for the ionic
optimization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsIonic" title="pymatgen.io.jdftx.jminsettings.JMinSettingsIonic">JMinSettingsIonic</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.xc_func">
<span class="sig-name descname"><span class="pre">xc_func</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.xc_func" title="Link to this definition"></a></dt>
<dd><p>The exchange-correlation functional used in the most recent JDFTx call. See documentation for
JDFTx online for a list of available exchange-correlation functionals.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_initial">
<span class="sig-name descname"><span class="pre">lattice_initial</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_initial" title="Link to this definition"></a></dt>
<dd><p>The initial lattice vectors of the most recent JDFTx call as a 3x3 numpy array.
In units of Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_final">
<span class="sig-name descname"><span class="pre">lattice_final</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_final" title="Link to this definition"></a></dt>
<dd><p>The final lattice vectors of the most recent JDFTx call as a 3x3 numpy array. In
units of Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice">
<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice" title="Link to this definition"></a></dt>
<dd><p>The lattice vectors of the most recent JDFTx call as a 3x3 numpy array (redundant to
lattice_final).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.a">
<span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.a" title="Link to this definition"></a></dt>
<dd><p>Length of the first lattice vector. In units of Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.b">
<span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.b" title="Link to this definition"></a></dt>
<dd><p>Length of the second lattice vector. In units of Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.c">
<span class="sig-name descname"><span class="pre">c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.c" title="Link to this definition"></a></dt>
<dd><p>Length of the third lattice vector. In units of Angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.fftgrid">
<span class="sig-name descname"><span class="pre">fftgrid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.fftgrid" title="Link to this definition"></a></dt>
<dd><p>The FFT grid shape used in the most recent JDFTx call. Can be used to properly shape
densities dumped as binary files.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt">
<span class="sig-name descname"><span class="pre">geom_opt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt" title="Link to this definition"></a></dt>
<dd><p>True if the most recent JDFTx call was a geometry optimization (lattice or ionic).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt_type">
<span class="sig-name descname"><span class="pre">geom_opt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt_type" title="Link to this definition"></a></dt>
<dd><p>The type of geometry optimization performed in the most recent JDFTx call. Options are
‘lattice’ or ‘ionic’ if geom_opt, else “single point”. (‘lattice’ optimizations perform ionic optimizations
as well unless ion positions are given in direct coordinates).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.ecomponents">
<span class="sig-name descname"><span class="pre">ecomponents</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.ecomponents" title="Link to this definition"></a></dt>
<dd><p>The components of the total energy in eV of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.efermi" title="Link to this definition"></a></dt>
<dd><p>The Fermi energy in eV of the most recent JDFTx call. Equivalent to “mu”.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.egap">
<span class="sig-name descname"><span class="pre">egap</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.egap" title="Link to this definition"></a></dt>
<dd><p>The band gap in eV of the most recent JDFTx call. (Only available if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.emin">
<span class="sig-name descname"><span class="pre">emin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.emin" title="Link to this definition"></a></dt>
<dd><p>The minimum energy in eV (smallest Kohn-Sham eigenvalue) of the most recent JDFTx call. (Only
available if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.emax">
<span class="sig-name descname"><span class="pre">emax</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.emax" title="Link to this definition"></a></dt>
<dd><p>The maximum energy in eV (largest Kohn-Sham eigenvalue) of the most recent JDFTx call. (Only
available if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.homo">
<span class="sig-name descname"><span class="pre">homo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.homo" title="Link to this definition"></a></dt>
<dd><p>The energy in eV of the band-gap lower bound (Highest Occupied Molecular Orbital) (Only available
if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo">
<span class="sig-name descname"><span class="pre">lumo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo" title="Link to this definition"></a></dt>
<dd><p>The energy in eV of the band-gap upper bound (Lowest Unoccupied Molecular Orbital) (Only
available if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.homo_filling">
<span class="sig-name descname"><span class="pre">homo_filling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.homo_filling" title="Link to this definition"></a></dt>
<dd><p>The electron filling at the homo band-state. (Only available if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo_filling">
<span class="sig-name descname"><span class="pre">lumo_filling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo_filling" title="Link to this definition"></a></dt>
<dd><p>The electron filling at the lumo band-state. (Only available if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.is_metal">
<span class="sig-name descname"><span class="pre">is_metal</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.is_metal" title="Link to this definition"></a></dt>
<dd><p>True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an arbitrary
tolerance of 0.01 (ie 1 - 0.015 and 0.012 for homo/lumo fillings would be metallic, while 1-0.001 and 0
would not be). (Only available if eigstats was dumped).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.converged">
<span class="sig-name descname"><span class="pre">converged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.converged" title="Link to this definition"></a></dt>
<dd><p>True if most recent SCF cycle converged (and geom forces converged is calc is geom_opt)</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.etype">
<span class="sig-name descname"><span class="pre">etype</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.etype" title="Link to this definition"></a></dt>
<dd><p>String representation of total energy-type of system. Commonly “G” (grand-canonical potential) for
GC calculations, and “F” for canonical (fixed electron count) calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening_type">
<span class="sig-name descname"><span class="pre">broadening_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening_type" title="Link to this definition"></a></dt>
<dd><p>Type of broadening for electronic filling about Fermi-level requested. Either “Fermi”,
“Cold”, “MP1”, or “Gauss”.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening">
<span class="sig-name descname"><span class="pre">broadening</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening" title="Link to this definition"></a></dt>
<dd><p>Magnitude of broadening for electronic filling.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.kgrid">
<span class="sig-name descname"><span class="pre">kgrid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.kgrid" title="Link to this definition"></a></dt>
<dd><p>Shape of k-point grid used in calculation. (equivalent to k-point folding)</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_type">
<span class="sig-name descname"><span class="pre">truncation_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_type" title="Link to this definition"></a></dt>
<dd><p>Type of coulomb truncation used to prevent interaction between periodic images along
certain directions. “periodic” means no coulomb truncation was used.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_radius">
<span class="sig-name descname"><span class="pre">truncation_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_radius" title="Link to this definition"></a></dt>
<dd><p>If spherical truncation_type, this is the radius of the coulomb truncation
sphere.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.pwcut">
<span class="sig-name descname"><span class="pre">pwcut</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.pwcut" title="Link to this definition"></a></dt>
<dd><p>The plane-wave cutoff energy in Hartrees used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.rhocut">
<span class="sig-name descname"><span class="pre">rhocut</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.rhocut" title="Link to this definition"></a></dt>
<dd><p>The density cutoff energy in Hartrees used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.pp_type">
<span class="sig-name descname"><span class="pre">pp_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.pp_type" title="Link to this definition"></a></dt>
<dd><p>The pseudopotential library used in the most recent JDFTx call. Currently only “GBRV” and “SG15”
are supported by this output parser.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons">
<span class="sig-name descname"><span class="pre">total_electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons" title="Link to this definition"></a></dt>
<dd><p>The total number of electrons in the most recent JDFTx call (redundant to nelectrons).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons">
<span class="sig-name descname"><span class="pre">semicore_electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons" title="Link to this definition"></a></dt>
<dd><p>The number of semicore electrons in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons">
<span class="sig-name descname"><span class="pre">valence_electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons" title="Link to this definition"></a></dt>
<dd><p>The number of valence electrons in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons_uncharged">
<span class="sig-name descname"><span class="pre">total_electrons_uncharged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons_uncharged" title="Link to this definition"></a></dt>
<dd><p>The total number of electrons in the most recent JDFTx call, uncorrected for
charge. (ie total_electrons + charge)</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons_uncharged">
<span class="sig-name descname"><span class="pre">semicore_electrons_uncharged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons_uncharged" title="Link to this definition"></a></dt>
<dd><p>The number of semicore electrons in the most recent JDFTx call, uncorrected
for charge. (ie semicore_electrons + charge)</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons_uncharged">
<span class="sig-name descname"><span class="pre">valence_electrons_uncharged</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons_uncharged" title="Link to this definition"></a></dt>
<dd><p>The number of valence electrons in the most recent JDFTx call, uncorrected
for charge. (ie valence_electrons + charge)</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.nbands">
<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.nbands" title="Link to this definition"></a></dt>
<dd><p>The number of bands used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements">
<span class="sig-name descname"><span class="pre">atom_elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements" title="Link to this definition"></a></dt>
<dd><p>The list of each ion’s element symbol in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements_int">
<span class="sig-name descname"><span class="pre">atom_elements_int</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements_int" title="Link to this definition"></a></dt>
<dd><p>The list of ion’s atomic numbers in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_types">
<span class="sig-name descname"><span class="pre">atom_types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_types" title="Link to this definition"></a></dt>
<dd><p>Non-repeating list of each ion’s element symbol in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.spintype">
<span class="sig-name descname"><span class="pre">spintype</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.spintype" title="Link to this definition"></a></dt>
<dd><p>The spin type used in the most recent JDFTx call. Options are “none”, “collinear”,</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.nspin">
<span class="sig-name descname"><span class="pre">nspin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.nspin" title="Link to this definition"></a></dt>
<dd><p>The number of spins used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.nat">
<span class="sig-name descname"><span class="pre">nat</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.nat" title="Link to this definition"></a></dt>
<dd><p>The number of atoms in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_initial">
<span class="sig-name descname"><span class="pre">atom_coords_initial</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_initial" title="Link to this definition"></a></dt>
<dd><p>The initial atomic coordinates of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[float]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_final">
<span class="sig-name descname"><span class="pre">atom_coords_final</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_final" title="Link to this definition"></a></dt>
<dd><p>The final atomic coordinates of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[float]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords">
<span class="sig-name descname"><span class="pre">atom_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords" title="Link to this definition"></a></dt>
<dd><p>The atomic coordinates of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[float]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.structure" title="Link to this definition"></a></dt>
<dd><p>The updated pymatgen Structure object of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.trajectory">
<span class="sig-name descname"><span class="pre">trajectory</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.trajectory" title="Link to this definition"></a></dt>
<dd><p>The Trajectory object of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory">Trajectory</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.has_solvation">
<span class="sig-name descname"><span class="pre">has_solvation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.has_solvation" title="Link to this definition"></a></dt>
<dd><p>True if the most recent JDFTx call included a solvation calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.fluid">
<span class="sig-name descname"><span class="pre">fluid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.fluid" title="Link to this definition"></a></dt>
<dd><p>The fluid used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.is_gc">
<span class="sig-name descname"><span class="pre">is_gc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.is_gc" title="Link to this definition"></a></dt>
<dd><p>True if the most recent slice is a grand canonical calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.eopt_type">
<span class="sig-name descname"><span class="pre">eopt_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.eopt_type" title="Link to this definition"></a></dt>
<dd><p>The type of energy iteration used in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.elecmindata">
<span class="sig-name descname"><span class="pre">elecmindata</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elecmindata" title="Link to this definition"></a></dt>
<dd><p>The JElSteps object from the most recent JDFTx call. This object contains a series of
JElStep objects in its ‘steps’ attribute, each corresponding to a single energy iteration.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="pymatgen.io.jdftx.jelstep.JElSteps">JElSteps</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.stress">
<span class="sig-name descname"><span class="pre">stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.stress" title="Link to this definition"></a></dt>
<dd><p>The stress tensor of the most recent JDFTx call as a 3x3 numpy array. In units of
eV/Angstrom^3.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.strain">
<span class="sig-name descname"><span class="pre">strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.strain" title="Link to this definition"></a></dt>
<dd><p>The strain tensor of the most recent JDFTx call as a 3x3 numpy array.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.nstep">
<span class="sig-name descname"><span class="pre">nstep</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.nstep" title="Link to this definition"></a></dt>
<dd><p>The number of geometric optimization steps in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.e">
<span class="sig-name descname"><span class="pre">e</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.e" title="Link to this definition"></a></dt>
<dd><p>The final energy in eV of the most recent JDFTx call (equivalent to the call’s etype).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.grad_k">
<span class="sig-name descname"><span class="pre">grad_k</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.grad_k" title="Link to this definition"></a></dt>
<dd><p>The final norm of the preconditioned gradient for geometric optimization of the most recent
JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient).
(written as “<a href="#id163"><span class="problematic" id="id164">|</span></a>grad|_K” in JDFTx output).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.alpha">
<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.alpha" title="Link to this definition"></a></dt>
<dd><p>The step size of the final geometric step in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.linmin">
<span class="sig-name descname"><span class="pre">linmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.linmin" title="Link to this definition"></a></dt>
<dd><p>The final normalized projection of the geometric step direction onto the gradient for the most
recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.abs_magneticmoment">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.abs_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The absolute magnetic moment of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.tot_magneticmoment">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.tot_magneticmoment" title="Link to this definition"></a></dt>
<dd><p>The total magnetic moment of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.mu">
<span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.mu" title="Link to this definition"></a></dt>
<dd><p>The Fermi energy in eV of the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_e">
<span class="sig-name descname"><span class="pre">elec_e</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_e" title="Link to this definition"></a></dt>
<dd><p>The final energy in eV of the most recent electronic optimization step.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_nstep">
<span class="sig-name descname"><span class="pre">elec_nstep</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_nstep" title="Link to this definition"></a></dt>
<dd><p>The number of electronic optimization steps in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_grad_k">
<span class="sig-name descname"><span class="pre">elec_grad_k</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_grad_k" title="Link to this definition"></a></dt>
<dd><p>The final norm of the preconditioned gradient for electronic optimization of the most
recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient).
(written as “<a href="#id165"><span class="problematic" id="id166">|</span></a>grad|_K” in JDFTx output).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_alpha">
<span class="sig-name descname"><span class="pre">elec_alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_alpha" title="Link to this definition"></a></dt>
<dd><p>The step size of the final electronic step in the most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_linmin">
<span class="sig-name descname"><span class="pre">elec_linmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_linmin" title="Link to this definition"></a></dt>
<dd><p>The final normalized projection of the electronic step direction onto the gradient for the
most recent JDFTx call.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.infile">
<span class="sig-name descname"><span class="pre">infile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.infile" title="Link to this definition"></a></dt>
<dd><p>The JDFTXInfile object representing the input parameters of the JDFTXOutfile.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl>
<dt>Magic Methods:</dt><dd><dl class="simple">
<dt>__getitem__(key: str | int) -&gt; Any: Decides behavior of how JDFTXOutfile objects are indexed. If the key is a</dt><dd><p>string, it will return the value of the property with the same name. If the key is an integer, it will
return the slice of the JDFTXOutfile object at that index.</p>
</dd>
</dl>
<p>__len__() -&gt; int: Returns the number of slices in the JDFTXOutfile object.
__getattr__(name: str) -&gt; Any: Returns the value of the property with the same name as the input string.
__str__() -&gt; str: Returns a string representation of the JDFTXOutfile object.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id167">
<span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id167" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id168">
<span class="sig-name descname"><span class="pre">abs_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id168" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id169">
<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id169" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/outputs.py#L756-L770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.as_dict" title="Link to this definition"></a></dt>
<dd><p>Convert the JDFTXOutfile object to a dictionary.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A dictionary representation of the JDFTXOutfile object.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id170">
<span class="sig-name descname"><span class="pre">atom_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id170" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id171">
<span class="sig-name descname"><span class="pre">atom_coords_final</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id171" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id172">
<span class="sig-name descname"><span class="pre">atom_coords_initial</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id172" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id173">
<span class="sig-name descname"><span class="pre">atom_elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id173" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id174">
<span class="sig-name descname"><span class="pre">atom_elements_int</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id174" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id175">
<span class="sig-name descname"><span class="pre">atom_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id175" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id176">
<span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id176" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id177">
<span class="sig-name descname"><span class="pre">broadening</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id177" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id178">
<span class="sig-name descname"><span class="pre">broadening_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id178" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id179">
<span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id179" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id180">
<span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id180" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id181">
<span class="sig-name descname"><span class="pre">e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id181" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id182">
<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id182" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id183">
<span class="sig-name descname"><span class="pre">egap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id183" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id184">
<span class="sig-name descname"><span class="pre">elec_alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id184" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id185">
<span class="sig-name descname"><span class="pre">elec_e</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id185" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id186">
<span class="sig-name descname"><span class="pre">elec_grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id186" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id187">
<span class="sig-name descname"><span class="pre">elec_linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id187" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id188">
<span class="sig-name descname"><span class="pre">elec_nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id188" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id189">
<span class="sig-name descname"><span class="pre">elecmindata</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jelstep.JElSteps" title="pymatgen.io.jdftx.jelstep.JElSteps"><span class="pre">JElSteps</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id189" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.electronic_output">
<span class="sig-name descname"><span class="pre">electronic_output</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.electronic_output" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id190">
<span class="sig-name descname"><span class="pre">emax</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id190" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id191">
<span class="sig-name descname"><span class="pre">emin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id191" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id192">
<span class="sig-name descname"><span class="pre">eopt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id192" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id193">
<span class="sig-name descname"><span class="pre">etype</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id193" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id194">
<span class="sig-name descname"><span class="pre">fftgrid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id194" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id195">
<span class="sig-name descname"><span class="pre">fluid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id195" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.forces">
<span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.forces" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.from_calc_dir">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_calc_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_bgw</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">none_slice_on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile" title="pymatgen.io.jdftx.outputs.JDFTXOutfile"><span class="pre">JDFTXOutfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/outputs.py#L672-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.from_calc_dir" title="Link to this definition"></a></dt>
<dd><p>Create a JDFTXOutfile object from a directory containing JDFTx out files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>calc_dir</strong> (<em>str</em><em> | </em><em>Path</em>) – The path to the directory containing the JDFTx out files.</p></li>
<li><p><strong>is_bgw</strong> (<em>bool</em>) – Mark True if data must be usable for BGW calculations. This will change the behavior of the
parser to be stricter with certain criteria.</p></li>
<li><p><strong>none_slice_on_error</strong> (<em>bool</em>) – If True, will return None if an error occurs while parsing a slice instead of
halting the parsing process. This can be useful for parsing files with multiple slices where some slices
may be incomplete or corrupted.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The JDFTXOutfile object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile" title="pymatgen.io.jdftx.outputs.JDFTXOutfile">JDFTXOutfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.from_file">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_bgw</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">none_slice_on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile" title="pymatgen.io.jdftx.outputs.JDFTXOutfile"><span class="pre">JDFTXOutfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/outputs.py#L693-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.from_file" title="Link to this definition"></a></dt>
<dd><p>Create a JDFTXOutfile object from a JDFTx out file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>file_path</strong> (<em>str</em><em> | </em><em>Path</em>) – The path to the JDFTx out file.</p></li>
<li><p><strong>is_bgw</strong> (<em>bool</em>) – Mark True if data must be usable for BGW calculations. This will change the behavior of the
parser to be stricter with certain criteria.</p></li>
<li><p><strong>none_slice_on_error</strong> (<em>bool</em><em> | </em><em>None</em>) – If True, will return None if an error occurs while parsing a slice
instead of halting the parsing process. This can be useful for parsing files with multiple slices where
some slices may be incomplete or corrupted. If False, all slices may raise errors. If None, only the
final slice can raise an error upon parsing (default behavior)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The JDFTXOutfile object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile" title="pymatgen.io.jdftx.outputs.JDFTXOutfile">JDFTXOutfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id196">
<span class="sig-name descname"><span class="pre">geom_opt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id196" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id197">
<span class="sig-name descname"><span class="pre">geom_opt_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id197" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id198">
<span class="sig-name descname"><span class="pre">grad_k</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id198" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id199">
<span class="sig-name descname"><span class="pre">has_solvation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id199" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id200">
<span class="sig-name descname"><span class="pre">homo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id200" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id201">
<span class="sig-name descname"><span class="pre">homo_filling</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id201" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id202">
<span class="sig-name descname"><span class="pre">infile</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id202" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id203">
<span class="sig-name descname"><span class="pre">is_gc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id203" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id204">
<span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id204" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id205">
<span class="sig-name descname"><span class="pre">jsettings_electronic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic" title="pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic"><span class="pre">JMinSettingsElectronic</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id205" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id206">
<span class="sig-name descname"><span class="pre">jsettings_fluid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsFluid" title="pymatgen.io.jdftx.jminsettings.JMinSettingsFluid"><span class="pre">JMinSettingsFluid</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id206" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id207">
<span class="sig-name descname"><span class="pre">jsettings_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsIonic" title="pymatgen.io.jdftx.jminsettings.JMinSettingsIonic"><span class="pre">JMinSettingsIonic</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id207" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id208">
<span class="sig-name descname"><span class="pre">jsettings_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.jminsettings.JMinSettingsLattice" title="pymatgen.io.jdftx.jminsettings.JMinSettingsLattice"><span class="pre">JMinSettingsLattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id208" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id209">
<span class="sig-name descname"><span class="pre">jstrucs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.joutstructures.JOutStructures" title="pymatgen.io.jdftx.joutstructures.JOutStructures"><span class="pre">JOutStructures</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id209" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id210">
<span class="sig-name descname"><span class="pre">kgrid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id210" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id211">
<span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id211" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id212">
<span class="sig-name descname"><span class="pre">lattice_final</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id212" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id213">
<span class="sig-name descname"><span class="pre">lattice_initial</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id213" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id214">
<span class="sig-name descname"><span class="pre">linmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id214" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id215">
<span class="sig-name descname"><span class="pre">lumo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id215" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id216">
<span class="sig-name descname"><span class="pre">lumo_filling</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id216" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id217">
<span class="sig-name descname"><span class="pre">mu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id217" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id218">
<span class="sig-name descname"><span class="pre">nat</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id218" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id219">
<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id219" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id220">
<span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id220" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id221">
<span class="sig-name descname"><span class="pre">nstep</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id221" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id222">
<span class="sig-name descname"><span class="pre">pp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id222" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id223">
<span class="sig-name descname"><span class="pre">prefix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id223" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id224">
<span class="sig-name descname"><span class="pre">pwcut</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id224" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id225">
<span class="sig-name descname"><span class="pre">rhocut</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id225" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id226">
<span class="sig-name descname"><span class="pre">semicore_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id226" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id227">
<span class="sig-name descname"><span class="pre">semicore_electrons_uncharged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id227" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id228">
<span class="sig-name descname"><span class="pre">slices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice" title="pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice"><span class="pre">JDFTXOutfileSlice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id228" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id229">
<span class="sig-name descname"><span class="pre">spintype</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id229" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id230">
<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id230" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id231">
<span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id231" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id232">
<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id232" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.to_dict">
<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../../../.venv/lib/python3.11/site-packages/monty/dev.py#L772-L774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.to_dict" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.to_jdftxinfile">
<span class="sig-name descname"><span class="pre">to_jdftxinfile</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/outputs.py#L724-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.to_jdftxinfile" title="Link to this definition"></a></dt>
<dd><p>Convert the JDFTXOutfile object to a JDFTXInfile object with the most recent structure.
If the input structure is desired, simply fetch JDFTXOutfile.infile</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A JDFTXInfile object representing the input parameters of the JDFTXOutfile.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id233">
<span class="sig-name descname"><span class="pre">tot_magneticmoment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id233" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id234">
<span class="sig-name descname"><span class="pre">total_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id234" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id235">
<span class="sig-name descname"><span class="pre">total_electrons_uncharged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id235" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id236">
<span class="sig-name descname"><span class="pre">trajectory</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id236" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id237">
<span class="sig-name descname"><span class="pre">truncation_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id237" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id238">
<span class="sig-name descname"><span class="pre">truncation_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id238" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id239">
<span class="sig-name descname"><span class="pre">valence_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id239" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id240">
<span class="sig-name descname"><span class="pre">valence_electrons_uncharged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id240" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.vibrational_energy_components">
<span class="sig-name descname"><span class="pre">vibrational_energy_components</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.vibrational_energy_components" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutfile.vibrational_modes">
<span class="sig-name descname"><span class="pre">vibrational_modes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile.vibrational_modes" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id241">
<span class="sig-name descname"><span class="pre">xc_func</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id241" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JDFTXOutputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calc_dir:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">~pathlib.Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outfile_name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">~pathlib.Path</span> <span class="pre">|</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_vars:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/outputs.py#L85-L331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>JDFTx outputs parsing class.</p>
<p>A class to read and process JDFTx outputs.</p>
<dl class="py method">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">from_calc_dir(calc_dir</span></span></dt>
<dd><p>str | Path, store_vars: list[str] = None) -&gt; JDFTXOutputs:
Return JDFTXOutputs object from the path to a directory containing JDFTx out files.</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.calc_dir">
<span class="sig-name descname"><span class="pre">calc_dir</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.calc_dir" title="Link to this definition"></a></dt>
<dd><p>The path to the directory containing the JDFTx output files.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | Path</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.store_vars">
<span class="sig-name descname"><span class="pre">store_vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.store_vars" title="Link to this definition"></a></dt>
<dd><p>A list of the names of dump files to read and store.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.paths">
<span class="sig-name descname"><span class="pre">paths</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.paths" title="Link to this definition"></a></dt>
<dd><p>A dictionary of the paths to the dump files.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Path]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile">
<span class="sig-name descname"><span class="pre">outfile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile" title="Link to this definition"></a></dt>
<dd><p>The JDFTXOutfile object for the out file.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile" title="pymatgen.io.jdftx.outputs.JDFTXOutfile">JDFTXOutfile</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.bandProjections">
<span class="sig-name descname"><span class="pre">bandProjections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.bandProjections" title="Link to this definition"></a></dt>
<dd><p>The band projections. Stored in shape (nstates, nbands, nproj) where nstates
is nspin*nkpts (nkpts may not equal prod(kfolding) if symmetry reduction occurred), nbands is the number of
bands, and nproj is the number of projections. This shape is chosen instead of the pymatgen convention of
(nspin, nkpt, nbands, nion, nionproj) to save on memory as nonionproj is different depending on the ion
type. This array may also be complex if specified in ‘band-projections-params’ in the JDFTx input, allowing
for pCOHP analysis.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.eigenvals">
<span class="sig-name descname"><span class="pre">eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.eigenvals" title="Link to this definition"></a></dt>
<dd><p>The eigenvalues. Stored in shape (nstates, nbands) where nstates is nspin*nkpts (nkpts
may not equal prod(kfolding) if symmetry reduction occurred) and nbands is the number of bands.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.orb_label_list">
<span class="sig-name descname"><span class="pre">orb_label_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.orb_label_list" title="Link to this definition"></a></dt>
<dd><p>A tuple of the orbital labels for the bandProjections file, where the i’th
element describes the i’th orbital. Orbital labels are formatted as “&lt;ion&gt;#&lt;ion-number&gt;(&lt;orbital&gt;)”,
where &lt;ion&gt; is the element symbol of the ion, &lt;ion-number&gt; is the 1-based index of the ion-type in the
structure (ie C#2 would be the second carbon atom, but not necessarily the second ion in the structure),
and &lt;orbital&gt; is a string describing “l” and “ml” quantum numbers (ie “p_x” or “d_yz”). Note that while “z”
corresponds to the “z” axis, “x” and “y” are arbitrary and may not correspond to the actual x and y axes of
the structure. In the case where multiple shells of a given “l” are available within the projections, a
0-based index will appear mimicking a principle quantum number (ie “0px” for first shell and “1px” for
second shell). The actual principal quantum number is not stored in the JDFTx output files and must be
inferred by the user.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, …]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.kpts">
<span class="sig-name descname"><span class="pre">kpts</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.kpts" title="Link to this definition"></a></dt>
<dd><p>A list of the k-points used in the calculation. Each k-point is a 3D numpy array.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[np.ndarray]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.wk_list">
<span class="sig-name descname"><span class="pre">wk_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.wk_list" title="Link to this definition"></a></dt>
<dd><p>A list of the weights for the k-points used in the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[np.ndarray]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id242">
<span class="sig-name descname"><span class="pre">bandProjections</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id242" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.bandstructure">
<span class="sig-name descname"><span class="pre">bandstructure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.bandstructure" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id243">
<span class="sig-name descname"><span class="pre">calc_dir</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id243" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id244">
<span class="sig-name descname"><span class="pre">eigenvals</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id244" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.from_calc_dir">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_calc_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_vars</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outfile_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs" title="pymatgen.io.jdftx.outputs.JDFTXOutputs"><span class="pre">JDFTXOutputs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/outputs.py#L135-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.from_calc_dir" title="Link to this definition"></a></dt>
<dd><p>Create a JDFTXOutputs object from a directory containing JDFTx out files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>calc_dir</strong> (<em>str</em><em> | </em><em>Path</em>) – The path to the directory containing the JDFTx out files.</p></li>
<li><p><strong>is_bgw</strong> (<em>bool</em>) – Mark True if data must be usable for BGW calculations. This will change the behavior of the
parser to be stricter with certain criteria.</p></li>
<li><p><strong>none_slice_on_error</strong> (<em>bool</em>) – If True, will return None if an error occurs while parsing a slice instead of
halting the parsing process. This can be useful for parsing files with multiple slices where some slices
may be incomplete or corrupted.</p></li>
<li><p><strong>outfile_name</strong> (<em>str</em><em> | </em><em>Path</em>) – The name of the outfile to use. If None, will search for the outfile in the
calc_dir. If provided, will concatenate with calc_dir as the outfile path. Use this if the calc_dir
contains multiple files that may be mistaken for the outfile (ie multiple files with the ‘.out’ suffix).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The JDFTXOutputs object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs" title="pymatgen.io.jdftx.outputs.JDFTXOutputs">JDFTXOutputs</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id245">
<span class="sig-name descname"><span class="pre">kpts</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id245" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id246">
<span class="sig-name descname"><span class="pre">orb_label_list</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id246" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id247">
<span class="sig-name descname"><span class="pre">outfile</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.jdftx.outputs.JDFTXOutfile" title="pymatgen.io.jdftx.outputs.JDFTXOutfile"><span class="pre">JDFTXOutfile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id247" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile_name">
<span class="sig-name descname"><span class="pre">outfile_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile_name" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id248">
<span class="sig-name descname"><span class="pre">paths</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id248" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id249">
<span class="sig-name descname"><span class="pre">store_vars</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id249" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="id250">
<span class="sig-name descname"><span class="pre">wk_list</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/io/jdftx/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id250" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.io.jdftx.sets">
<span id="pymatgen-io-jdftx-sets-module"></span><h2>pymatgen.io.jdftx.sets module<a class="headerlink" href="#module-pymatgen.io.jdftx.sets" title="Link to this heading"></a></h2>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.sets.JdftxInputSet">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JdftxInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">jdftxinput</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/sets.py#L17-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.sets.JdftxInputSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
<p>A class to represent a JDFTx input file as a JDFTx InputSet.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>jdftxinput</strong> – A JdftxInput object</p>
</dd>
</dl>
<p>Instantiate an InputSet.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>inputs</strong> – The core mapping of filename: file contents that defines the InputSet data.
This should be a dict where keys are filenames and values are InputFile objects
or strings representing the entire contents of the file. If a value is not an
InputFile object nor a str, but has a __str__ method, this str representation
of the object will be written to the corresponding file. This mapping will
become the .inputs attribute of the InputSet.</p></li>
<li><p><strong>**kwargs</strong> – Any kwargs passed will be set as class attributes e.g.
InputSet(inputs={}, foo=’bar’) will make InputSet.foo == ‘bar’.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.sets.JdftxInputSet.from_file">
<em class="property"><span class="k"><span class="pre">static</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.sets.JdftxInputSet" title="pymatgen.io.jdftx.sets.JdftxInputSet"><span class="pre">JdftxInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/sets.py#L60-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.sets.JdftxInputSet.from_file" title="Link to this definition"></a></dt>
<dd><p>Load a set of JDFTx inputs from a filename.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>directory</strong> – Input file to read JDFTx inputs from.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.sets.JdftxInputSet.write_input">
<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">infile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'init.in'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/sets.py#L31-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.sets.JdftxInputSet.write_input" title="Link to this definition"></a></dt>
<dd><p>Write JDFTx input file to a directory.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>directory</strong> – Directory to write input files to.</p></li>
<li><p><strong>make_dir</strong> – Whether to create the directory if it does not already exist.</p></li>
<li><p><strong>overwrite</strong> – Whether to overwrite an input file if it already exists.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.jdftx.sets.condense_jdftxinputs">
<span class="sig-name descname"><span class="pre">condense_jdftxinputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">jdftxinput</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdftxstructure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure"><span class="pre">JDFTXStructure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><span class="pre">JDFTXInfile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../io/jdftx/sets.py#L78-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jdftx.sets.condense_jdftxinputs" title="Link to this definition"></a></dt>
<dd><p>Combine JDFTXInfile and JDFTxStructure into complete JDFTXInfile.</p>
<p>Function combines a JDFTXInfile class with calculation
settings and a JDFTxStructure that defines the structure
into one JDFTXInfile instance.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>jdftxinput</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile"><em>JDFTXInfile</em></a>) – A JDFTXInfile object with calculation settings.</p></li>
<li><p><strong>jdftxstructure</strong> (<a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXStructure" title="pymatgen.io.jdftx.inputs.JDFTXStructure"><em>JDFTXStructure</em></a>) – A JDFTXStructure object that defines the structure.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A JDFTXInfile that includes the calculation
parameters and input structure.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.jdftx.inputs.JDFTXInfile" title="pymatgen.io.jdftx.inputs.JDFTXInfile">JDFTXInfile</a></p>
</dd>
</dl>
</dd></dl>

</section>
</section>


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